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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:36:45 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035603

Secondary Accession Numbers

HMDB35603

Metabolite Identification

Common Name

Mascaroside

Description

Mascaroside belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Mascaroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, mascaroside has been detected, but not quantified in, coffee and coffee products. This could make mascaroside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308352D          

 37 42  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8731    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  6  1  0  0  0  0
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 36 10  1  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 22  1  0  0  0  0
M  END

HMDB0035603
     RDKit          3D
Mascaroside
 73 78  0  0  0  0  0  0  0  0999 V2000
    4.2202    0.0542   -2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.2603   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8121    3.0747    1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    1.3607    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    1.6060    2.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.5628    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.4595    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.0467    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.6197   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 73  1  0
M  END


  Mrv0541 05061308352D          

 37 42  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25  7  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 36 10  1  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3

> <INCHI_KEY>
SJBDVPKAXKLGPV-UHFFFAOYSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.5574

> <EXACT_MASS>
524.225761994

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.80147167778891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-2.310036698999999

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.737824436471136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10596425278201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444740672894335

> <JCHEM_POLAR_SURFACE_AREA>
190.27999999999997

> <JCHEM_REFRACTIVITY>
124.39589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035603
     RDKit          3D
Mascaroside
 73 78  0  0  0  0  0  0  0  0999 V2000
    4.2202    0.0542   -2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.2603   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    1.7309   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    2.1198    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    3.0747    1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    1.3607    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    1.6060    2.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.5628    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.4595    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.0467    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.6197   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -1.6203    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.8913    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.4273    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    0.7499    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.7253   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.2438   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.4157   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.2602   -2.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.2512   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.7082   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -1.2147   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.9254    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -0.4302    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.0670    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -0.1432    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.1507    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -1.5616    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643   -2.2549    1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    0.5956   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -0.2292   -1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    1.7247   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.9308   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.5331   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    2.3885    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.4704    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -2.2491    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.5880   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.4685   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    1.0315   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.1990   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    2.2636   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658    0.4411    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.4775    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -1.3022   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -2.0419    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -2.4117    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.0622    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.6265    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.5455    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.7052    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.4222    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.2516   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.3165   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.3309   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.0783   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.3182   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -2.0926   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.5495    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -2.0573    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4492   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243    0.3058    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.5311   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.1283   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -1.6177    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713    1.0865   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -0.4910   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352    2.7062   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    1.0724   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    1.7461   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.0120    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -2.1815   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.8416    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 21 36  1  0
 36 37  1  0
 11  2  1  0
 20 14  1  0
 34 25  1  0
 20  2  1  0
 10  6  2  0
 36 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  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       6.132   2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.975  -1.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.303  -1.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.419  -1.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.699  -0.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.091   2.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.418   0.578   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.671   2.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.086  -4.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.020  -1.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.234   1.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.254  -0.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.714  -0.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.687   2.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.211   2.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.546  -4.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.751  -5.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.211  -5.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.467  -4.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.002   1.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.363   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.263  -2.979   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.103  -1.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.923   1.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.493  -0.243   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.764  -0.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.830  -5.736   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.535   3.916   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.960   3.894   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.494  -7.024   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.415  -6.964   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.073  -4.267   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.093  -2.724   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.345   0.348   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.514   0.931   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.519  -1.630   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.803  -3.009   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    4   13                                                       
CONECT    3    5   12                                                       
CONECT    4    2   25                                                       
CONECT    5    3   35                                                       
CONECT    6   11   14                                                       
CONECT    7   11   25                                                       
CONECT    8   15   24                                                       
CONECT    9   16   27                                                       
CONECT   10   26   36                                                       
CONECT   11    6    7   26                                                  
CONECT   12    3   13   20                                                  
CONECT   13    2   12   24                                                  
CONECT   14    6   21   28                                                  
CONECT   15    8   20   29                                                  
CONECT   16    9   17   37                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   22   32                                                  
CONECT   20   12   15   35                                                  
CONECT   21   14   24   25                                                  
CONECT   22   19   36   37                                                  
CONECT   23   25   26   33                                                  
CONECT   24    1    8   13   21                                             
CONECT   25    4    7   21   23                                             
CONECT   26   10   11   23   34                                             
CONECT   27    9                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   23                                                            
CONECT   34   26                                                            
CONECT   35    5   20                                                       
CONECT   36   10   22                                                       
CONECT   37   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0035603
HETATM    1  C1  UNL     1       4.220   0.054  -2.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.752   0.260  -0.870  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.839   1.731  -0.607  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.313   2.120   0.716  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.812   3.075   1.333  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.399   1.361   1.310  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.358   1.606   2.170  1.00  0.00           O  
HETATM    8  C6  UNL     1       7.092   0.563   2.378  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.586  -0.459   1.599  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.506   0.047   0.916  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.610  -0.620  -0.036  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.788  -1.620   0.794  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.670  -0.891   1.504  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.705  -0.427   0.484  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.906   0.750   0.954  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.255   0.725  -0.053  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.308   1.244  -1.342  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.440   0.416  -1.879  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.138   1.260  -2.775  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.303  -0.251  -0.883  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.629  -0.708  -0.089  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.045  -1.215  -1.292  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.703  -0.925   1.007  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.787  -0.430   0.696  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.886   0.067   0.376  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.976  -0.143   1.260  1.00  0.00           O  
HETATM   27  C21 UNL     1      -6.185  -0.151   0.635  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.710  -1.562   0.380  1.00  0.00           C  
HETATM   29  O7  UNL     1      -6.864  -2.255   1.585  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.250   0.596  -0.649  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.246  -0.229  -1.777  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.271   1.725  -0.761  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.045   1.931  -2.146  1.00  0.00           O  
HETATM   34  C25 UNL     1      -3.983   1.533  -0.010  1.00  0.00           C  
HETATM   35  O10 UNL     1      -3.946   2.388   1.051  1.00  0.00           O  
HETATM   36  C26 UNL     1       0.610  -1.470   0.347  1.00  0.00           C  
HETATM   37  O11 UNL     1       0.407  -2.249   1.444  1.00  0.00           O  
HETATM   38  H1  UNL     1       3.557  -0.588  -2.904  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.223  -0.469  -2.347  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.453   1.032  -2.820  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.580   2.199  -1.328  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.902   2.264  -0.818  1.00  0.00           H  
HETATM   43  H6  UNL     1       7.966   0.441   3.035  1.00  0.00           H  
HETATM   44  H7  UNL     1       7.009  -1.478   1.566  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.270  -1.302  -0.655  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.464  -2.042   1.580  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.358  -2.412   0.188  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.072  -0.062   2.150  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.259  -1.627   2.222  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.565   0.545   1.976  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.416   1.705   0.961  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.053   1.422   0.269  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.556   1.252  -2.073  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.546   2.316  -1.202  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.950  -0.331  -2.580  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.658   2.078  -2.978  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.450  -1.318  -1.252  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.645  -2.093  -1.519  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.144  -0.550   1.927  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.732  -2.057   1.167  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.276  -0.449  -0.575  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.924   0.306   1.340  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.715  -1.531  -0.086  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.035  -2.128  -0.290  1.00  0.00           H  
HETATM   65  H28 UNL     1      -7.006  -1.618   2.351  1.00  0.00           H  
HETATM   66  H29 UNL     1      -7.271   1.086  -0.696  1.00  0.00           H  
HETATM   67  H30 UNL     1      -7.136  -0.491  -2.070  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.735   2.706  -0.434  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.753   1.072  -2.536  1.00  0.00           H  
HETATM   70  H33 UNL     1      -3.162   1.746  -0.755  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.753   2.012   1.921  1.00  0.00           H  
HETATM   72  H35 UNL     1       0.929  -2.181  -0.482  1.00  0.00           H  
HETATM   73  H36 UNL     1       0.291  -1.842   2.306  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   11   20
CONECT    3    4   41   42
CONECT    4    5    5    6
CONECT    6    7   10   10
CONECT    7    8
CONECT    8    9    9   43
CONECT    9   10   44
CONECT   10   11
CONECT   11   12   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   20   36
CONECT   15   16   50   51
CONECT   16   17   21   52
CONECT   17   18   53   54
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   57
CONECT   21   22   23   36
CONECT   22   58
CONECT   23   24   59   60
CONECT   24   25
CONECT   25   26   34   61
CONECT   26   27
CONECT   27   28   30   62
CONECT   28   29   63   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   73
END

HMDB0035603
     RDKit          3D
Mascaroside
 73 78  0  0  0  0  0  0  0  0999 V2000
    4.2202    0.0542   -2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.2603   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    1.7309   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    2.1198    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    3.0747    1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    1.3607    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    1.6060    2.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    0.5628    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.4595    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.0467    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.6197   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -1.6203    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.8913    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.4273    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    0.7499    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.7253   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.2438   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.4157   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.2602   -2.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.2512   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.7082   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -1.2147   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.9254    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -0.4302    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.0670    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -0.1432    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -0.1507    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -1.5616    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643   -2.2549    1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    0.5956   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -0.2292   -1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    1.7247   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.9308   -2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.5331   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    2.3885    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.4704    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -2.2491    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.5880   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.4685   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    1.0315   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    2.1990   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    2.2636   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658    0.4411    3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.4775    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -1.3022   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -2.0419    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -2.4117    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.0622    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.6265    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.5455    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.7052    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.4222    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.2516   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    2.3165   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.3309   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    2.0783   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.3182   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -2.0926   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.5495    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -2.0573    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4492   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9243    0.3058    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.5311   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.1283   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -1.6177    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713    1.0865   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -0.4910   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352    2.7062   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    1.0724   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    1.7461   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    2.0120    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -2.1815   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.8416    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 21 36  1  0
 36 37  1  0
 11  2  1  0
 20 14  1  0
 34 25  1  0
 20  2  1  0
 10  6  2  0
 36 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₁

Average Molecular Weight

524.5574

Monoisotopic Molecular Weight

524.225761994

IUPAC Name

14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

Traditional Name

14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

CAS Registry Number

55465-97-9

SMILES

CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O

InChI Identifier

InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3

InChI Key

SJBDVPKAXKLGPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035603)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035603)

Source

Endogenous

Endogenous (HMDB: HMDB0035603)

Plant

Coffea (HMDB: HMDB0035603)

Exogenous

Food

Food (HMDB: HMDB0035603)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035603)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035603)

Nutrient

Nutrient (HMDB: HMDB0035603)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035603)

Emulsifier (HMDB: HMDB0035603)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	277 - 278 °C	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	10.2 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-2.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	190.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.4 m³·mol⁻¹	ChemAxon
Polarizability	52.8 Å³	ChemAxon
Number of Rings	6	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]+	219.958	31661259
DarkChem	[M-H]-	206.878	31661259
DeepCCS	[M-2H]-	243.175	30932474
DeepCCS	[M+Na]+	218.6	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	217.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mascaroside	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O	3252.4	Standard polar	33892256
Mascaroside	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O	4132.4	Standard non polar	33892256
Mascaroside	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O	4706.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mascaroside,1TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O	4606.9	Semi standard non polar	33892256
Mascaroside,1TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C)C3O	4630.3	Semi standard non polar	33892256
Mascaroside,1TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C3O	4624.5	Semi standard non polar	33892256
Mascaroside,1TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3O	4628.8	Semi standard non polar	33892256
Mascaroside,1TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3O	4626.7	Semi standard non polar	33892256
Mascaroside,1TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3O	4616.5	Semi standard non polar	33892256
Mascaroside,1TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O[Si](C)(C)C	4607.0	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C)C3O	4533.0	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4555.5	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4578.2	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C3O	4604.9	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C3O	4582.0	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C3O	4594.2	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C3O[Si](C)(C)C	4566.1	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O	4566.1	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O	4573.2	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3O[Si](C)(C)C	4548.1	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4589.9	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C3O	4549.2	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4524.2	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #21	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4524.8	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3O	4521.2	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3O	4501.1	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3O	4498.8	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O[Si](C)(C)C	4517.8	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C)C3O	4594.9	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O	4576.0	Semi standard non polar	33892256
Mascaroside,2TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4556.3	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C)C3O	4452.1	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O	4387.5	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O	4397.0	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C3O[Si](C)(C)C	4411.6	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4412.6	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4371.5	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4381.4	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O	4507.5	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4480.4	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4489.8	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4505.2	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O	4422.4	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4455.2	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #21	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4462.8	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #22	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4478.4	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #23	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4481.8	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #24	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4447.7	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #25	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4450.5	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #26	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O	4526.0	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #27	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O	4516.6	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #28	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C3O[Si](C)(C)C	4481.4	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #29	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4531.6	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4383.7	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #30	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4452.2	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #31	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4463.2	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #32	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4513.8	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #33	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4430.9	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #34	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4439.3	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #35	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4455.6	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4394.5	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4456.5	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C3O	4444.1	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C3O	4411.1	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C3O	4427.2	Semi standard non polar	33892256
Mascaroside,3TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C3O[Si](C)(C)C	4437.6	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O	4351.6	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4312.1	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O	4335.2	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O	4332.1	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C3O[Si](C)(C)C	4327.8	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4345.5	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4286.0	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4308.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4319.0	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4266.0	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4273.2	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4302.7	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4283.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #21	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4421.5	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #22	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4412.0	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #23	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4415.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #24	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4428.8	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #25	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4374.6	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #26	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4398.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #27	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4404.2	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #28	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4358.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #29	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4362.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4330.8	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #30	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4379.5	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #31	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4480.1	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #32	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4385.3	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #33	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4375.5	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #34	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4392.6	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #35	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4363.0	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4368.9	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4283.6	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4294.0	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4342.3	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4305.8	Semi standard non polar	33892256
Mascaroside,4TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4294.4	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O	4267.6	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4228.7	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O	4300.1	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3O[Si](C)(C)C	4232.5	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4232.4	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4237.1	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4209.0	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4396.3	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4324.5	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4320.5	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4329.4	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4272.4	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4300.5	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #21	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3O[Si](C)(C)C	4341.8	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4284.3	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4274.0	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4224.7	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4257.9	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O	4247.2	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(O[Si](C)(C)C)C3O[Si](C)(C)C	4206.3	Semi standard non polar	33892256
Mascaroside,5TMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(O[Si](C)(C)C)C3O[Si](C)(C)C	4214.0	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O	4831.3	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	4861.9	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C3O	4831.9	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O	4866.8	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O	4860.7	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	4853.4	Semi standard non polar	33892256
Mascaroside,1TBDMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	4826.6	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	4990.0	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O	5018.8	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5033.7	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O	5027.9	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O	5013.9	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	5014.7	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	4978.7	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C3O	5030.3	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	5028.3	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	4997.6	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3O	5055.0	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C3O	4971.2	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O[Si](C)(C)C(C)(C)C	4977.9	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #21	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	4971.3	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O	4976.2	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O	4954.3	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	4947.1	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	4955.4	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5024.5	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5043.8	Semi standard non polar	33892256
Mascaroside,2TBDMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5026.7	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #1	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5094.8	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #10	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C3O	5039.7	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #11	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	5037.6	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #12	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	5060.3	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #13	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3O	5063.8	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #14	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O[Si](C)(C)C(C)(C)C	5024.9	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #15	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5028.0	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #16	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5161.1	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #17	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5149.5	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #18	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O	5139.6	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #19	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5135.0	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #2	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5092.9	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #20	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5142.6	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #21	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O	5133.7	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #22	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5148.3	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #23	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O	5163.6	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #24	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5124.7	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #25	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5118.0	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #26	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[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)C1O)C3O	5165.0	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #27	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	5155.4	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #28	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	5108.2	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #29	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3O	5170.9	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #3	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)(O[Si](C)(C)C(C)(C)C)C3O	5059.4	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #30	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O[Si](C)(C)C(C)(C)C	5097.1	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #31	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5089.0	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #32	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3O	5162.6	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #33	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C3O[Si](C)(C)C(C)(C)C	5094.9	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #34	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5090.5	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #35	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5117.7	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #4	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3O	5061.1	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #5	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(COC1OC(CO)C(O)C(O)C1O)(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C	5110.3	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #6	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C3O	5071.4	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #7	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C3O	5051.6	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #8	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C3O	5049.7	Semi standard non polar	33892256
Mascaroside,3TBDMS,isomer #9	CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O[Si](C)(C)C(C)(C)C)C21)C(O)(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C3O[Si](C)(C)C(C)(C)C	5053.1	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 - Mascaroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-6924550000-4250bbc8c30fccf87f5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mascaroside GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-5504309000-41c9338d740a968f8446	2017-10-06	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 - Mascaroside 10V, Positive-QTOF	splash10-0a6r-0104290000-e22603024bcc93bed03d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 20V, Positive-QTOF	splash10-01ot-0209220000-a0961b6d229d47306d44	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 40V, Positive-QTOF	splash10-002b-4459100000-f0d9113751d39afce472	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 10V, Negative-QTOF	splash10-00di-2403190000-fdaf0ab742dbc6ed6315	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 20V, Negative-QTOF	splash10-08ml-7906260000-5b61c5744513e727a76b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 40V, Negative-QTOF	splash10-0btc-9104000000-9e2f28af9ddfadf57859	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 10V, Negative-QTOF	splash10-00di-0000090000-1ee7bb1b5ea320e9d8a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 20V, Negative-QTOF	splash10-05fr-2204590000-3633187e162f09b5e0b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 40V, Negative-QTOF	splash10-0a4l-9204320000-be662fb1750de0cddec1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 10V, Positive-QTOF	splash10-004i-0002090000-d3a9e346425e07bb9a2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 20V, Positive-QTOF	splash10-03fs-1209240000-7472a8177e279bacb03c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mascaroside 40V, Positive-QTOF	splash10-01tc-8911600000-d5d9be956b3029a95c85	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5088573

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 Mascaroside (HMDB0035603)

MOL for HMDB0035603 (Mascaroside)

3D MOL for HMDB0035603 (Mascaroside)

3D SDF for HMDB0035603 (Mascaroside)

3D-SDF for HMDB0035603 (Mascaroside)

PDB for HMDB0035603 (Mascaroside)

3D PDB for HMDB0035603 (Mascaroside)

SMILES for HMDB0035603 (Mascaroside)

INCHI for HMDB0035603 (Mascaroside)

Structure for HMDB0035603 (Mascaroside)

3D Structure for HMDB0035603 (Mascaroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra