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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:48:09 UTC

Update Date

2022-03-07 02:55:23 UTC

HMDB ID

HMDB0037551

Secondary Accession Numbers

HMDB37551

Metabolite Identification

Common Name

1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate

Description

1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 1-(2-hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309512D          

 32 35  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
M  END

HMDB0037551
     RDKit          3D
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.1534   -2.9396   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -2.3635   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -2.7114   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -1.5496   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.6764   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.0308   -3.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -1.0497   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -2.0788   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.0709   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.3908   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3443   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.1231    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.1151    0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -0.1089   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.4884   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.2573    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    0.6553    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.3915   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    1.5773    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.9470    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.1682    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    2.8895    1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.2053   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -1.0639   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.2058   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.3569    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.0525    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.8885    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741    1.3357    2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    0.9448    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.1204    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.2603   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.7892   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -2.7560   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.1968   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.7125   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.7355   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.1200    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.2342   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.5047   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0240    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.4569   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.4846   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.0356   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -2.6395    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.0900    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    2.3253   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.4125    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299    1.1563    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.8670   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    2.2008    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.7643    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.2633    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.2138    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    1.9869    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.2905    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    0.0658   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 25  2  1  0
 31 26  1  0
 24  4  1  0
 21 12  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
M  END


  Mrv0541 05061309512D          

 32 35  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037551

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

> <INCHI_KEY>
UQUJYJFBLXCVJV-UHFFFAOYSA-N

> <FORMULA>
C19H25NO12

> <MOLECULAR_WEIGHT>
459.4013

> <EXACT_MASS>
459.137675269

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63596766225889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-2.27547266

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09379010303456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406576987013537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223223797

> <JCHEM_POLAR_SURFACE_AREA>
198.83999999999997

> <JCHEM_REFRACTIVITY>
99.45549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037551
     RDKit          3D
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.1534   -2.9396   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -2.3635   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -2.7114   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -1.5496   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.6764   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.0308   -3.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -1.0497   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -2.0788   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.0709   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.3908   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3443   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.1231    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.1151    0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -0.1089   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.4884   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.2573    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    0.6553    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.3915   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    1.5773    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.9470    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.1682    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    2.8895    1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.2053   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -1.0639   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.2058   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.3569    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.0525    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.8885    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741    1.3357    2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    0.9448    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.1204    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.2603   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.7892   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -2.7560   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.1968   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.7125   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.7355   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.1200    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.2342   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.5047   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0240    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.4569   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.4846   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.0356   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -2.6395    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.0900    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    2.3253   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.4125    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299    1.1563    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.8670   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    2.2008    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.7643    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.2633    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.2138    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    1.9869    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.2905    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    0.0658   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 25  2  1  0
 31 26  1  0
 24  4  1  0
 21 12  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259  -4.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.259  -3.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.592  -2.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      11.592  -5.627   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.187  -0.692   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.926  -3.317   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.926  -0.237   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.259   1.303   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.591  -0.237   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.924   1.303   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.925  -2.547   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9   21                                                       
CONECT    6   10   29                                                       
CONECT    7    3    8   20                                                  
CONECT    8    4    7   22                                                  
CONECT    9    5   11   31                                                  
CONECT   10    6   12   30                                                  
CONECT   11    9   13   23                                                  
CONECT   12   10   14   24                                                  
CONECT   13   11   15   25                                                  
CONECT   14   12   16   26                                                  
CONECT   15   13   18   27                                                  
CONECT   16   14   17   32                                                  
CONECT   17   16   20   30                                                  
CONECT   18   15   29   31                                                  
CONECT   19   20   28   32                                                  
CONECT   20    7   17   19                                                  
CONECT   21    5                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29    6   18                                                       
CONECT   30   10   17                                                       
CONECT   31    9   18                                                       
CONECT   32   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037551
HETATM    1  O1  UNL     1       5.153  -2.940  -0.898  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.037  -2.364  -0.982  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.945  -2.711  -1.810  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.186  -1.550  -1.901  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.755  -1.676  -2.225  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.525  -1.031  -3.458  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.173  -1.050  -1.228  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.575  -2.079  -0.367  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.349   0.071  -0.425  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.287   1.391  -0.884  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.634   1.344  -0.841  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.259   1.123   0.354  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.869  -0.115   0.312  1.00  0.00           O  
HETATM   14  C8  UNL     1      -4.022  -0.109  -0.458  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.462  -1.488  -0.822  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.729  -2.257   0.316  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.110   0.655   0.281  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.855   1.392  -0.605  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.489   1.577   1.311  1.00  0.00           C  
HETATM   20  O9  UNL     1      -4.333   0.947   2.544  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.189   2.168   0.813  1.00  0.00           C  
HETATM   22  O10 UNL     1      -2.665   2.890   1.913  1.00  0.00           O  
HETATM   23  O11 UNL     1       1.761   0.205  -0.486  1.00  0.00           O  
HETATM   24  C13 UNL     1       2.261  -1.064  -0.440  1.00  0.00           C  
HETATM   25  N1  UNL     1       3.666  -1.206  -0.217  1.00  0.00           N  
HETATM   26  C14 UNL     1       4.452  -0.357   0.592  1.00  0.00           C  
HETATM   27  C15 UNL     1       3.992   0.052   1.834  1.00  0.00           C  
HETATM   28  C16 UNL     1       4.736   0.888   2.662  1.00  0.00           C  
HETATM   29  C17 UNL     1       5.974   1.336   2.252  1.00  0.00           C  
HETATM   30  C18 UNL     1       6.445   0.945   1.034  1.00  0.00           C  
HETATM   31  C19 UNL     1       5.705   0.120   0.223  1.00  0.00           C  
HETATM   32  O12 UNL     1       6.209  -0.260  -1.010  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.719  -0.789  -2.514  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.501  -2.756  -2.412  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.083  -0.197  -3.412  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.127  -0.712  -1.721  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.130  -2.735  -0.884  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.161  -0.120   0.652  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.188   2.234  -0.348  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.017   1.505  -1.952  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.429   1.024   1.119  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.809   0.457  -1.385  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.400  -1.485  -1.429  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.720  -2.036  -1.430  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.630  -2.639   0.301  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.720  -0.090   0.820  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.511   2.325  -0.595  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.204   2.412   1.467  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.030   1.156   3.188  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.477   2.867  -0.005  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.166   2.201   2.437  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.665  -1.764   0.195  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.016  -0.263   2.227  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.386   1.214   3.632  1.00  0.00           H  
HETATM   55  H23 UNL     1       6.586   1.987   2.863  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.415   1.290   0.703  1.00  0.00           H  
HETATM   57  H25 UNL     1       7.116   0.066  -1.312  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   24   33
CONECT    5    6    7   34
CONECT    6   35
CONECT    7    8    9   36
CONECT    8   37
CONECT    9   10   23   38
CONECT   10   11   39   40
CONECT   11   12
CONECT   12   13   21   41
CONECT   13   14
CONECT   14   15   17   42
CONECT   15   16   43   44
CONECT   16   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50
CONECT   22   51
CONECT   23   24
CONECT   24   25   52
CONECT   25   26
CONECT   26   27   27   31
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32
CONECT   32   57
END

HMDB0037551
     RDKit          3D
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.1534   -2.9396   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -2.3635   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -2.7114   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -1.5496   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.6764   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.0308   -3.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -1.0497   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -2.0788   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.0709   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    1.3908   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3443   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.1231    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.1151    0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -0.1089   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.4884   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.2573    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    0.6553    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.3915   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    1.5773    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.9470    2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.1682    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    2.8895    1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.2053   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -1.0639   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.2058   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.3569    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.0525    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    0.8885    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741    1.3357    2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    0.9448    1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.1204    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.2603   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.7892   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -2.7560   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.1968   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.7125   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.7355   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.1200    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.2342   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.5047   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0240    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.4569   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.4846   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.0356   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -2.6395    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.0900    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    2.3253   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.4125    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299    1.1563    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.8670   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    2.2008    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.7643    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.2633    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.2138    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    1.9869    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.2905    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    0.0658   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 25  2  1  0
 31 26  1  0
 24  4  1  0
 21 12  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 32 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-Hydroxyphenylamino)-1-deoxy-b-D-gentiobioside 1,2-carbamate	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-b-D-gentiobioside 1,2-carbamic acid	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamic acid	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-β-D-gentiobioside 1,2-carbamate	Generator
1-(2-Hydroxyphenylamino)-1-deoxy-β-D-gentiobioside 1,2-carbamic acid	Generator

Chemical Formula

C₁₉H₂₅NO₁₂

Average Molecular Weight

459.4013

Monoisotopic Molecular Weight

459.137675269

IUPAC Name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

Traditional Name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

CAS Registry Number

396714-64-0

SMILES

OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

InChI Key

UQUJYJFBLXCVJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Oxazolidinone
Benzenoid
Oxazolidine
Carbamic acid ester
Carbonic acid derivative
Secondary alcohol
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037551)
Cytoplasm (HMDB: HMDB0037551)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037551)

Source

Exogenous

Food

Food (HMDB: HMDB0037551)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0037551)

Not Available

Nutrient (HMDB: HMDB0037551)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	47.1 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.3	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.46 m³·mol⁻¹	ChemAxon
Polarizability	42.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.768	31661259
DarkChem	[M-H]-	195.797	31661259
DeepCCS	[M+H]+	200.491	30932474
DeepCCS	[M-H]-	198.133	30932474
DeepCCS	[M-2H]-	232.254	30932474
DeepCCS	[M+Na]+	207.482	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	201.1	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.9	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate	OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O	4393.6	Standard polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate	OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O	3913.6	Standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate	OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O	4011.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O	3920.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC21	3969.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC2C1OC(=O)N2C1=CC=CC=C1O	3911.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	3876.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)OC(CO)C(O)C1O	3891.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C1O	3876.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C1O	3894.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3880.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC21	3838.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #11	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC21	3853.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #12	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O[Si](C)(C)C	3842.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O)C1O	3822.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C1O	3805.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #15	C[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O	3823.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O)C1O	3802.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #17	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	3781.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #18	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	3800.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C)C1O	3816.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3833.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #20	C[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C	3826.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C1O[Si](C)(C)C	3813.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3802.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3833.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3821.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3842.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC21	3880.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #8	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O)C3O)OC21	3837.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TMS,isomer #9	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC21	3863.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3813.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3757.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3741.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3764.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3783.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3796.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3780.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O)C3O)OC21	3822.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #17	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC21	3813.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #18	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC21	3778.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #19	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC21	3801.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3773.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #20	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC21	3780.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #21	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC21	3749.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #22	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC21	3763.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #23	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC21	3792.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #24	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC21	3797.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #25	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3804.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3800.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #27	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3772.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #28	C[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	3794.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #29	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3772.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3803.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3765.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #31	C[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C	3777.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3755.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #33	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	3750.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #34	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	3759.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3795.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3784.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3819.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3789.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3776.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3756.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3785.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3764.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3765.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3746.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3712.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3757.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3727.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3750.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3724.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3709.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3737.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3707.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3762.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3781.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #21	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC21	3776.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #22	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC21	3745.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #23	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC21	3767.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #24	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC21	3756.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #25	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC21	3754.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #26	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3760.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #27	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC21	3727.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #28	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC21	3725.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #29	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3730.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3742.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #30	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3768.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #31	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3735.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3726.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #33	C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O[Si](C)(C)C	3734.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3734.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #35	C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	3714.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3776.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3733.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3720.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3748.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3770.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3789.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3718.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3767.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3688.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3729.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3684.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3730.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3718.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #16	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC21	3686.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #17	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC21	3697.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #18	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3690.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #19	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3701.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3695.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #20	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3674.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3685.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3727.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3718.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3742.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3716.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3691.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3722.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3691.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3656.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3688.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3651.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3693.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3674.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3688.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,6TMS,isomer #7	C[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC21	3640.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O	4124.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC21	4178.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC2C1OC(=O)N2C1=CC=CC=C1O	4147.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	4112.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)OC(CO)C(O)C1O	4124.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C1O	4121.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C1O	4133.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4292.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC21	4292.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC21	4291.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O[Si](C)(C)C(C)(C)C	4270.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4256.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4238.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O	4244.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4226.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	4205.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	4209.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4235.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4256.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4249.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4234.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4227.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4240.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4236.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4253.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC21	4317.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C(C)(C)C)C(COC3OC(CO)C(O)C(O)C3O)OC21	4277.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC21	4310.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4422.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4321.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4324.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4339.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4350.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4361.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4346.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COC3OC(CO)C(O)C(O)C3O)OC21	4440.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O)C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC21	4440.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC21	4417.6	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(O)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC21	4416.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4386.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C(C)(C)C)C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC21	4401.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C(C)(C)C)C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC21	4383.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O[Si](C)(C)C(C)(C)C)C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC21	4376.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)OC21	4401.7	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)OC21	4398.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1N1C(=O)OC2C(O)C(O)C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC21	4412.2	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4381.3	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4358.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4363.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4355.1	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4402.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4352.5	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4366.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4324.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	4325.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC2C(OC(=O)N2C2=CC=CC=C2O)C1O	4334.4	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4356.0	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4400.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4423.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4370.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4340.8	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4345.9	Semi standard non polar	33892256
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4361.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-4965700000-59bfd34785c674a1ebcd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate GC-MS (3 TMS) - 70eV, Positive	splash10-0ik9-3274129000-a13414cbbadf73631804	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 10V, Positive-QTOF	splash10-03dl-0120900000-5f238bab0eebc17c6f6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 20V, Positive-QTOF	splash10-000t-3490200000-df911eb71fca85aa3b27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 40V, Positive-QTOF	splash10-0006-9841000000-55de65af5f1b2a074dc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 10V, Negative-QTOF	splash10-0bt9-1621900000-cc0720d85a6d97fe2f96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 20V, Negative-QTOF	splash10-0bvi-1940100000-23e38d926de1487f10bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 40V, Negative-QTOF	splash10-057l-8910000000-d281d3778ba8e657060c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 10V, Positive-QTOF	splash10-03dj-0060900000-f3414d4d3beba04e0d6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 20V, Positive-QTOF	splash10-0002-1391200000-e3fe3b7f314e5ea02e18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 40V, Positive-QTOF	splash10-052b-5934100000-ce69b3992fc8bb6fbf93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 10V, Negative-QTOF	splash10-0a4i-0000900000-4f523b48ca9b263f233e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 20V, Negative-QTOF	splash10-0a4i-3936600000-2a2eb71738507b1e1d60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate 40V, Negative-QTOF	splash10-002f-5940000000-00cddae840c9c314a623	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016633

KNApSAcK ID

Not Available

Chemspider ID

20056966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297200

PDB ID

Not Available

ChEBI ID

168348

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate (HMDB0037551)

MOL for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D MOL for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D SDF for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D-SDF for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

PDB for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D PDB for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

SMILES for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

INCHI for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

Structure for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

3D Structure for HMDB0037551 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra