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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:48 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041508

Secondary Accession Numbers

HMDB41508

Metabolite Identification

Common Name

Marmesin galactoside

Description

Marmesin galactoside belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Marmesin galactoside has been detected, but not quantified in, herbs and spices. This could make marmesin galactoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marmesin galactoside.

Structure

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

  Mrv0541 05061312432D          

 29 32  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0041508
     RDKit          3D
Marmesin galactoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.5360   -2.4597    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.3604    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.0134   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.4131    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.9016    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.3227   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    1.0588   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    1.5263   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.8989   -1.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.4974    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.0602    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.2623    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -0.1954    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.7318    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -1.9327    1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.7004    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.6038    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.6282    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.6842    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.3981   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.2981   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    1.4494   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    2.5998   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    3.6144   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    2.6086   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.5732   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.6101   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.5398   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.3680   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -2.9781    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -3.2034    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -2.0333    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -2.2263   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.0203   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.4564   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.9963   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    1.5697   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.0668   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    1.2715   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.1717   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    2.2378    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    3.0281    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    0.6087    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -1.1511    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -0.3040    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -2.0440    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.2922    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -2.2531   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -2.1697    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.5958    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.6063    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    1.4091   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    2.5510   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 26 20  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 53  1  0
M  END

  Mrv0541 05061312432D          

 29 32  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041508

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3

> <INCHI_KEY>
HXCGUCZXPFBNRD-UHFFFAOYSA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.3992

> <EXACT_MASS>
408.142032366

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12354253354599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.03844203866666626

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199894718854129

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210060736438566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827693903

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
98.7542

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041508
     RDKit          3D
Marmesin galactoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.5360   -2.4597    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.3604    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.0134   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.4131    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.9016    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.3227   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    1.0588   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    1.5263   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.8989   -1.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.4974    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.0602    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.2623    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -0.1954    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.7318    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -1.9327    1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.7004    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.6038    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.6282    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.6842    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.3981   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.2981   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    1.4494   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    2.5998   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    3.6144   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    2.6086   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.5732   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.6101   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.5398   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.3680   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -2.9781    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -3.2034    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -2.0333    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -2.2263   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.0203   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.4564   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.9963   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    1.5697   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.0668   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    1.2715   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.1717   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    2.2378    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    3.0281    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    0.6087    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -1.1511    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -0.3040    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -2.0440    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.2922    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -2.2531   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -2.1697    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.5958    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.6063    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    1.4091   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    2.5510   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 26 20  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 53  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      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    9                                                       
CONECT    4    3   15                                                       
CONECT    5    9   10                                                       
CONECT    6   10   14                                                       
CONECT    7   11   12                                                       
CONECT    8   13   21                                                       
CONECT    9    3    5   11                                                  
CONECT   10    5    6   12                                                  
CONECT   11    7    9   27                                                  
CONECT   12    7   10   26                                                  
CONECT   13    8   16   28                                                  
CONECT   14    6   20   26                                                  
CONECT   15    4   22   27                                                  
CONECT   16   13   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   28   29                                                  
CONECT   20    1    2   14   29                                             
CONECT   21    8                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   12   14                                                       
CONECT   27   11   15                                                       
CONECT   28   13   19                                                       
CONECT   29   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0255690
HETATM    1  C1  UNL     1      -0.179   0.322  -1.162  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.237  -0.488   0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.651  -1.897  -0.296  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.090   0.066   1.030  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.374   0.154   0.565  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.251  -0.615   1.369  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.366  -0.850   0.566  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.142  -2.044   1.065  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.254  -3.142   1.013  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.187   0.406   0.532  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.239   0.181  -0.384  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.341   1.523   0.027  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.321   1.504  -1.384  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.944   1.541   0.546  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.886   2.120   1.810  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.171  -0.605   0.656  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.805   0.739   0.922  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.217   0.461   0.493  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.353   1.178   0.753  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.561   0.700   0.233  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.716   1.426   0.496  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.897   0.953  -0.016  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.884  -0.204  -0.756  1.00  0.00           C  
HETATM   24  O7  UNL     1       8.984  -0.640  -1.230  1.00  0.00           O  
HETATM   25  O8  UNL     1       6.790  -0.855  -0.982  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.630  -0.452  -0.519  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.468  -1.170  -0.775  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.278  -0.688  -0.256  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.981  -1.180  -0.344  1.00  0.00           O  
HETATM   30  H1  UNL     1      -0.995   0.100  -1.868  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.221   1.402  -0.916  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.791   0.123  -1.708  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.902  -2.528   0.576  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.271  -2.351  -0.756  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.412  -1.905  -1.087  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.430  -0.250  -0.467  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.023  -1.076  -0.457  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.998  -2.199   0.391  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.432  -1.945   2.131  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.860  -3.129   0.092  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.670   0.624   1.495  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.828   0.983  -0.433  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.797   2.524   0.282  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.568   1.012  -1.747  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.341   2.188  -0.124  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.537   2.886   1.812  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.197  -1.274   1.533  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.741   0.966   1.994  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.364   1.563   0.355  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.380   2.086   1.331  1.00  0.00           H  
HETATM   51  H22 UNL     1       6.663   2.339   1.091  1.00  0.00           H  
HETATM   52  H23 UNL     1       8.819   1.492   0.168  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.516  -2.077  -1.366  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   16
CONECT    3   33   34   35
CONECT    4    5
CONECT    5    6   14   36
CONECT    6    7
CONECT    7    8   10   37
CONECT    8    9   38   39
CONECT    9   40
CONECT   10   11   12   41
CONECT   11   42
CONECT   12   13   14   43
CONECT   13   44
CONECT   14   15   45
CONECT   15   46
CONECT   16   17   29   47
CONECT   17   18   48   49
CONECT   18   19   19   28
CONECT   19   20   50
CONECT   20   21   26   26
CONECT   21   22   22   51
CONECT   22   23   52
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27
CONECT   27   28   28   53
CONECT   28   29
END

HMDB0041508
     RDKit          3D
Marmesin galactoside
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.5360   -2.4597    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.3604    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.0134   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.4131    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -0.9016    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.3227   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    1.0588   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    1.5263   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.8989   -1.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.4974    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.0602    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.2623    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -0.1954    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.7318    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -1.9327    1.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.7004    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.6038    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.6282    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.6842    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.3981   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    0.2981   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    1.4494   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    2.5998   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798    3.6144   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    2.6086   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.5732   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.6101   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.5398   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.3680   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -2.9781    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -3.2034    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -2.0333    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -2.2263   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.0203   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.4564   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.9963   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    1.5697   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.0668   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    1.2715   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.1717   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    2.2378    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    3.0281    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    0.6087    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -1.1511    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -0.3040    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -2.0440    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.2922    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -2.2531   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -2.1697    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.5958    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.6063    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    1.4091   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    2.5510   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 14  5  1  0
 29 16  1  0
 28 18  1  0
 26 20  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₉

Average Molecular Weight

408.3992

Monoisotopic Molecular Weight

408.142032366

IUPAC Name

2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

CAS Registry Number

156363-69-8

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2

InChI Identifier

InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3

InChI Key

HXCGUCZXPFBNRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041508)
Cytoplasm (HMDB: HMDB0041508)

Source

Exogenous

Exogenous (HMDB: HMDB0041508)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

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	1.71 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.038	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.75 m³·mol⁻¹	ChemAxon
Polarizability	41.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.007	31661259
DarkChem	[M-H]-	191.246	31661259
DeepCCS	[M+H]+	193.736	30932474
DeepCCS	[M-H]-	191.378	30932474
DeepCCS	[M-2H]-	225.284	30932474
DeepCCS	[M+Na]+	200.892	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	199.1	32859911
AllCCS	[M+Na]+	199.8	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.4	32859911
AllCCS	[M+HCOO]-	196.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marmesin galactoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2	3821.9	Standard polar	33892256
Marmesin galactoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2	3272.4	Standard non polar	33892256
Marmesin galactoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2	3735.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Marmesin galactoside,1TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3611.0	Semi standard non polar	33892256
Marmesin galactoside,1TMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3596.2	Semi standard non polar	33892256
Marmesin galactoside,1TMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3628.0	Semi standard non polar	33892256
Marmesin galactoside,1TMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3572.8	Semi standard non polar	33892256
Marmesin galactoside,2TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3518.4	Semi standard non polar	33892256
Marmesin galactoside,2TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3553.1	Semi standard non polar	33892256
Marmesin galactoside,2TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3486.3	Semi standard non polar	33892256
Marmesin galactoside,2TMS,isomer #4	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3524.3	Semi standard non polar	33892256
Marmesin galactoside,2TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3517.3	Semi standard non polar	33892256
Marmesin galactoside,2TMS,isomer #6	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3534.8	Semi standard non polar	33892256
Marmesin galactoside,3TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3487.2	Semi standard non polar	33892256
Marmesin galactoside,3TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3450.2	Semi standard non polar	33892256
Marmesin galactoside,3TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3475.4	Semi standard non polar	33892256
Marmesin galactoside,3TMS,isomer #4	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3483.4	Semi standard non polar	33892256
Marmesin galactoside,4TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3430.0	Semi standard non polar	33892256
Marmesin galactoside,1TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3847.3	Semi standard non polar	33892256
Marmesin galactoside,1TBDMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3838.0	Semi standard non polar	33892256
Marmesin galactoside,1TBDMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3856.0	Semi standard non polar	33892256
Marmesin galactoside,1TBDMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3822.7	Semi standard non polar	33892256
Marmesin galactoside,2TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3990.7	Semi standard non polar	33892256
Marmesin galactoside,2TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4019.8	Semi standard non polar	33892256
Marmesin galactoside,2TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3967.1	Semi standard non polar	33892256
Marmesin galactoside,2TBDMS,isomer #4	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4000.3	Semi standard non polar	33892256
Marmesin galactoside,2TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	3990.4	Semi standard non polar	33892256
Marmesin galactoside,2TBDMS,isomer #6	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4014.6	Semi standard non polar	33892256
Marmesin galactoside,3TBDMS,isomer #1	CC(C)(OC1OC(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)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4141.7	Semi standard non polar	33892256
Marmesin galactoside,3TBDMS,isomer #2	CC(C)(OC1OC(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)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4111.8	Semi standard non polar	33892256
Marmesin galactoside,3TBDMS,isomer #3	CC(C)(OC1OC(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)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4126.7	Semi standard non polar	33892256
Marmesin galactoside,3TBDMS,isomer #4	CC(C)(OC1OC(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)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4139.2	Semi standard non polar	33892256
Marmesin galactoside,4TBDMS,isomer #1	CC(C)(OC1OC(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[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3	4268.4	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 - Marmesin galactoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-8319000000-91131360ba1df3b07b78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1110119000-d781b4119dc22e1e6b31	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmesin galactoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Marmesin galactoside 10V, Positive-QTOF	splash10-004j-0492200000-1552b63659d3f358b286	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 20V, Positive-QTOF	splash10-002b-0290000000-bf0701b04d5067cf5da7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 40V, Positive-QTOF	splash10-057i-0910000000-dc4b50f9c348264b6878	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 10V, Positive-QTOF	splash10-004j-0492200000-1552b63659d3f358b286	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 20V, Positive-QTOF	splash10-002b-0290000000-bf0701b04d5067cf5da7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 40V, Positive-QTOF	splash10-057i-0910000000-dc4b50f9c348264b6878	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 10V, Negative-QTOF	splash10-0a6s-2894800000-0a1f29dc6784d3e5837b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 20V, Negative-QTOF	splash10-002k-1691000000-db08154e6237b0e16e90	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 40V, Negative-QTOF	splash10-0ufv-5690000000-82aa0a19d5b9c23a0f9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 10V, Negative-QTOF	splash10-0a6s-2894800000-0a1f29dc6784d3e5837b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 20V, Negative-QTOF	splash10-002k-1691000000-db08154e6237b0e16e90	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 40V, Negative-QTOF	splash10-0ufv-5690000000-82aa0a19d5b9c23a0f9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 10V, Negative-QTOF	splash10-0a4i-0000900000-4726b2f1d77c9073a708	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 20V, Negative-QTOF	splash10-0a6s-5944200000-a01d4c70f464c47cc58b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 40V, Negative-QTOF	splash10-052u-7910000000-1fca48c82a3cce6998ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 10V, Positive-QTOF	splash10-0a4j-0093800000-d7bf7cab8db86915bfd5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 20V, Positive-QTOF	splash10-004i-0290000000-d95030a8317a242c5c28	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmesin galactoside 40V, Positive-QTOF	splash10-06vm-4490000000-c4f5b69289939621966d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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

FDB021480

KNApSAcK ID

Not Available

Chemspider ID

531569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

611513

PDB ID

Not Available

ChEBI ID

167958

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 Marmesin galactoside (HMDB0041508)

MOL for HMDB0041508 (Marmesin galactoside)

3D MOL for HMDB0041508 (Marmesin galactoside)

3D SDF for HMDB0041508 (Marmesin galactoside)

3D-SDF for HMDB0041508 (Marmesin galactoside)

PDB for HMDB0041508 (Marmesin galactoside)

3D PDB for HMDB0041508 (Marmesin galactoside)

SMILES for HMDB0041508 (Marmesin galactoside)

INCHI for HMDB0041508 (Marmesin galactoside)

Structure for HMDB0041508 (Marmesin galactoside)

3D Structure for HMDB0041508 (Marmesin galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra