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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:24 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041336

Secondary Accession Numbers

HMDB41336

Metabolite Identification

Common Name

7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]

Description

7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside].

Structure

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


  Mrv0541 05061312352D          

 32 35  0  0  0  0            999 V2000
    2.6378   -0.1271    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
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    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    8.5354    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
    4.0668    4.8229    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
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    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
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    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
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
M  END

HMDB0041336
     RDKit          3D
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.0485   -1.0173   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.6352   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.5569   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8617   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.0096   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.2172    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.3495    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.9283   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    1.9657   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.3332   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.4056    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.1379    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0376    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.1519    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -1.5254   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   -1.4673   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -2.0353   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.4226   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -1.6411   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.9400   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    2.6354    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.8921    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.8295    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.5444    2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    1.8555    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    3.1545    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.2368    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -1.5291   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -2.8645   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -3.3072    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.3552    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.4401    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -2.1302   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676   -0.6574   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.5472   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    1.2544   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.8081   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    2.1419   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    2.6875   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1123   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.8245   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.2961   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   -0.0178    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    0.6641   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.2064    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.9593   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -3.1416   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.6151   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -2.1562    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -2.8857   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    2.7351    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    4.3501    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.3417    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0990    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.2377    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    3.5321    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -2.8839    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -3.5366   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28  2  1  0
 25  7  1  0
 31 27  1  0
 19 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
M  END


  Mrv0541 05061312352D          

 32 35  0  0  0  0            999 V2000
    2.6378   -0.1271    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
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    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    8.5354    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
    4.0668    4.8229    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
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    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
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    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
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041336

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3

> <INCHI_KEY>
QSTWATBAAMDBSL-UHFFFAOYSA-N

> <FORMULA>
C20H26O12

> <MOLECULAR_WEIGHT>
458.4132

> <EXACT_MASS>
458.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08722263614787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.670762648

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456611089869732

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922382718333552

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
102.25519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041336
     RDKit          3D
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.0485   -1.0173   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.6352   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.5569   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8617   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.0096   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.2172    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.3495    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.9283   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    1.9657   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.3332   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.4056    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.1379    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0376    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.1519    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -1.5254   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   -1.4673   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -2.0353   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.4226   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -1.6411   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.9400   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    2.6354    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.8921    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.8295    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.5444    2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    1.8555    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    3.1545    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.2368    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -1.5291   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -2.8645   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -3.3072    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.3552    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.4401    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -2.1302   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676   -0.6574   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.5472   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    1.2544   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.8081   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    2.1419   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    2.6875   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1123   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.8245   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.2961   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   -0.0178    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    0.6641   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.2064    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.9593   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -3.1416   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.6151   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -2.1562    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -2.8857   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    2.7351    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    4.3501    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.3417    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0990    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.2377    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    3.5321    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -2.8839    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -3.5366   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28  2  1  0
 25  7  1  0
 31 27  1  0
 19 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  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       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259  15.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925  15.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591  15.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.925  17.473   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.258  15.933   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.258  12.853   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.259  13.623   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    7                                                       
CONECT    3    2   10                                                       
CONECT    4    8   28                                                       
CONECT    5    9   29                                                       
CONECT    6   11   30                                                       
CONECT    7    1    2    8                                                  
CONECT    8    4    7   12                                                  
CONECT    9    5   13   21                                                  
CONECT   10    3   12   31                                                  
CONECT   11    6   14   32                                                  
CONECT   12    8   10   18                                                  
CONECT   13    9   16   22                                                  
CONECT   14   11   15   23                                                  
CONECT   15   14   17   24                                                  
CONECT   16   13   19   25                                                  
CONECT   17   15   20   26                                                  
CONECT   18   12   27   28                                                  
CONECT   19   16   29   30                                                  
CONECT   20   17   31   32                                                  
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28    4   18                                                       
CONECT   29    5   19                                                       
CONECT   30    6   19                                                       
CONECT   31   10   20                                                       
CONECT   32   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041336
HETATM    1  C1  UNL     1      -7.048  -1.017  -2.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.776  -0.635  -1.506  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.149   0.557  -1.730  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.962   0.862  -1.083  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.387  -0.010  -0.209  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.224   0.217   0.465  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.401   1.349   0.407  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.162   0.928  -0.096  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.757   1.966  -0.166  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.095   1.333  -0.534  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.484   0.406   0.429  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.684  -0.138   0.064  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.673   0.038   1.059  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.890  -0.152   0.457  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.087  -1.525  -0.120  1.00  0.00           C  
HETATM   16  O5  UNL     1       7.157  -1.467  -1.012  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.890  -2.035  -0.862  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.881  -1.423  -2.120  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.603  -1.641  -0.162  1.00  0.00           C  
HETATM   20  O7  UNL     1       2.514  -1.940  -0.970  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.969   2.635   1.186  1.00  0.00           C  
HETATM   22  O8  UNL     1       0.346   3.892   1.133  1.00  0.00           O  
HETATM   23  C15 UNL     1       0.214   1.830   2.236  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.691   0.544   2.356  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.245   1.855   1.837  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.733   3.155   1.952  1.00  0.00           O  
HETATM   27  C17 UNL     1      -4.017  -1.237   0.033  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.203  -1.529  -0.621  1.00  0.00           C  
HETATM   29  C19 UNL     1      -5.630  -2.864  -0.180  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.652  -3.307   0.735  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.662  -2.355   0.891  1.00  0.00           C  
HETATM   32  O12 UNL     1      -2.658  -2.440   1.627  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.123  -2.130  -2.191  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.868  -0.657  -1.501  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.180  -0.547  -3.145  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.611   1.254  -2.431  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.477   1.808  -1.270  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.753   2.142  -0.270  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.504   2.688  -0.945  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.907   2.112  -0.562  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.069   0.825  -1.503  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.031   0.296  -0.892  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.673  -0.018   1.259  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.082   0.664  -0.267  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.387  -2.206   0.718  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.912  -0.959  -0.652  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.982  -3.142  -0.936  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.474  -0.615  -2.124  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.545  -2.156   0.827  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.605  -2.886  -1.254  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.041   2.735   1.439  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.382   4.350   2.004  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.353   2.342   3.192  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.002  -0.099   1.998  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.790   1.238   2.565  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.962   3.532   1.050  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.636  -2.884   0.276  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.574  -3.537  -1.078  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   28
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   27
CONECT    6    7
CONECT    7    8   25   38
CONECT    8    9
CONECT    9   10   21   39
CONECT   10   11   40   41
CONECT   11   12
CONECT   12   13   19   42
CONECT   13   14
CONECT   14   15   43   44
CONECT   15   16   17   45
CONECT   16   46
CONECT   17   18   19   47
CONECT   18   48
CONECT   19   20   49
CONECT   20   50
CONECT   21   22   23   51
CONECT   22   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55
CONECT   26   56
CONECT   27   28   28   31
CONECT   28   29
CONECT   29   30   57   58
CONECT   30   31
CONECT   31   32   32
END

HMDB0041336
     RDKit          3D
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]
 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.0485   -1.0173   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.6352   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.5569   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8617   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.0096   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.2172    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.3495    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.9283   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    1.9657   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.3332   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.4056    0.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.1379    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0376    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -0.1519    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -1.5254   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   -1.4673   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -2.0353   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.4226   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -1.6411   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.9400   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    2.6354    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.8921    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.8295    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.5444    2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    1.8555    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    3.1545    1.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.2368    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -1.5291   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -2.8645   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -3.3072    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.3552    0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -2.4401    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -2.1302   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676   -0.6574   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.5472   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    1.2544   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.8081   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    2.1419   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    2.6875   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1123   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.8245   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.2961   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   -0.0178    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    0.6641   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.2064    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.9593   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -3.1416   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.6151   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -2.1562    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -2.8857   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    2.7351    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    4.3501    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.3417    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0990    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.2377    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    3.5321    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6364   -2.8839    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -3.5366   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  5 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28  2  1  0
 25  7  1  0
 31 27  1  0
 19 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₁₂

Average Molecular Weight

458.4132

Monoisotopic Molecular Weight

458.142426296

IUPAC Name

4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-one

Traditional Name

4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3H-2-benzofuran-1-one

CAS Registry Number

170473-74-2

SMILES

CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3

InChI Key

QSTWATBAAMDBSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phthalide
Isobenzofuranone
Isocoumaran
Benzenoid
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041336)
Cytoplasm (HMDB: HMDB0041336)

Source

Exogenous

Food

Food (HMDB: HMDB0041336)

Not Available

Nutrient (HMDB: HMDB0041336)

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	14.7 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.26 m³·mol⁻¹	ChemAxon
Polarizability	44.09 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]+	202.036	31661259
DarkChem	[M-H]-	193.743	31661259
DeepCCS	[M+H]+	206.212	30932474
DeepCCS	[M-H]-	203.854	30932474
DeepCCS	[M-2H]-	237.799	30932474
DeepCCS	[M+Na]+	213.026	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	202.7	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	197.6	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]	CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1	4040.8	Standard polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]	CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1	3829.5	Standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]	CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1	4202.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)C2=C1COC2=O	3832.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C2=C1COC2=O	3784.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	3801.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3826.2	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3817.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3832.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C2=C1COC2=O	3757.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #10	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3762.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #11	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3737.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #12	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3774.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #13	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3776.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #14	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3788.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #15	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3791.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	3749.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3769.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3756.2	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3777.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	3739.5	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #7	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3740.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #8	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3747.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TMS,isomer #9	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3743.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	3736.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #10	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3712.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #11	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3676.2	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #12	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3659.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #13	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3697.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #14	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3670.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #15	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3695.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #16	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3684.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #17	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3690.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #18	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3726.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #19	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3712.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3679.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #20	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3787.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3666.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3699.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3696.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3672.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #7	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3717.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #8	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3696.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TMS,isomer #9	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3729.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2=C1COC2=O	3674.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #10	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3706.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #11	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3609.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #12	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3652.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #13	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3629.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #14	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3658.5	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #15	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3699.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3646.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3696.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3609.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3656.2	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3631.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #7	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3637.2	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #8	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3688.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],4TMS,isomer #9	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3660.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],5TMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1COC2=O	3583.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],5TMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1COC2=O	3625.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],5TMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3610.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],5TMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3596.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],5TMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3631.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],5TMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3594.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],6TMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1COC2=O	3573.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)C2=C1COC2=O	4064.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C2=C1COC2=O	4041.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	4043.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4060.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4057.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4067.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C2=C1COC2=O	4196.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4178.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4188.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4184.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4212.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4231.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4227.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	4193.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4206.7	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4207.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4212.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	4185.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4192.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4196.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4196.5	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2=C1COC2=O	4333.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4361.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4309.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4330.5	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4316.1	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4331.5	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4356.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4343.5	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4309.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4341.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #19	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4326.8	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4313.6	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #20	CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4404.2	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4332.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4319.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C1COC2=O	4325.9	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4343.3	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4334.0	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C1COC2=O	4345.4	Semi standard non polar	33892256
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C1COC2=O	4382.1	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 - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r7-4586900000-02a3d968f90825ddf4a6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] GC-MS (3 TMS) - 70eV, Positive	splash10-0bti-5260119000-ef191cb297a257e68943	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 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 - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-066u-0901600000-233c32f4aa3fb93e3c50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-014i-0900000000-52a1d8d2270d5b3bdf0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-066r-0900000000-c6928e542dae8f194e95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-08fs-1911700000-08c45923b9f0b296860a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-03e9-0900100000-d793b00cbd71841390f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-090u-1900000000-f78424e937b31502f18b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0bt9-0502900000-db1739208df100377c89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-08fs-2905100000-ad7c7f5b17bd15408ccf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-03dm-2900000000-e7309fec92bb43cc90c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-014i-0900100000-48f9885447d552854245	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-066r-0914200000-380304eeabbea105a8a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00kb-1900000000-017d26877b0439e0af59	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021259

KNApSAcK ID

Not Available

Chemspider ID

20057079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297293

PDB ID

Not Available

ChEBI ID

Not Available

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 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] (HMDB0041336)

MOL for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

3D MOL for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

3D SDF for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

3D-SDF for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

PDB for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

3D PDB for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

SMILES for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

INCHI for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

Structure for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

3D Structure for HMDB0041336 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra