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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:35 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030883

Secondary Accession Numbers

HMDB30883

Metabolite Identification

Common Name

Leptophylloside

Description

Leptophylloside, also known as isorutarin, 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. Based on a literature review very few articles have been published on Leptophylloside.

Structure

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


  Mrv0541 05061305342D          

 30 33  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
   -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
   -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
    1.3556    2.3479    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
   -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
    1.3556    3.1729    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
   -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
   -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
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0030883
     RDKit          3D
Leptophylloside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.4735   -1.6697    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.9305    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.8856   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.1037    0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.6575    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.5326   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    0.4956   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    0.0875   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -0.8616   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.7011   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.5845   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.2973    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.3242    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.0478    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -0.9220    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.0560    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.8340    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.3403    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -0.5868    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.0183   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -0.2811   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    0.3109   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    1.1270   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    1.6693   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    1.3391   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    0.8062   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.0549   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    1.8930   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4751   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.5755   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.9799    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.1124    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.6124    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -2.2321   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.3016   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.7259    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -1.7717    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    0.8554   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    0.9552   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -0.2633   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -1.5842   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    2.2120   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.6532   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    1.2381    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    3.1790    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1305    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -1.8515    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7126    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -0.5979    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -1.9383    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.2410    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.9299    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    0.1167   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    2.0758   -2.3140 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  1  0
 27 29  2  0
 29 30  1  0
 14  5  1  0
 30 16  1  0
 29 18  1  0
 26 20  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061305342D          

 30 33  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
   -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
   -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
    1.3556    2.3479    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
   -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
    1.3556    3.1729    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
   -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
   -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
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030883

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3

> <INCHI_KEY>
QZUDEXAHKXCIDG-UHFFFAOYSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98864754661222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-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>
0.14

> <JCHEM_LOGP>
0.30799263966666685

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.223001296353296

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.724677156812737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827693903

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
100.73509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-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

$$$$

HMDB0030883
     RDKit          3D
Leptophylloside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.4735   -1.6697    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.9305    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.8856   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.1037    0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.6575    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.5326   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    0.4956   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    0.0875   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -0.8616   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.7011   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.5845   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.2973    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.3242    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.0478    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -0.9220    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.0560    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.8340    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.3403    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -0.5868    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.0183   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -0.2811   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    0.3109   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    1.1270   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    1.6693   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    1.3391   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    0.8062   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.0549   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    1.8930   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4751   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.5755   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.9799    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.1124    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.6124    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -2.2321   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.3016   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.7259    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -1.7717    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    0.8554   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    0.9552   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -0.2633   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -1.5842   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    2.2120   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.6532   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    1.2381    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    3.1790    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1305    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -1.8515    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7126    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -0.5979    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -1.9383    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.2410    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.9299    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    0.1167   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    2.0758   -2.3140 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  1  0
 27 29  2  0
 29 30  1  0
 14  5  1  0
 30 16  1  0
 29 18  1  0
 26 20  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 28 54  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      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   3.613   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       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    8                                                       
CONECT    4    3   12                                                       
CONECT    5    8    9                                                       
CONECT    6    9   11                                                       
CONECT    7   10   21                                                       
CONECT    8    3    5   17                                                  
CONECT    9    5    6   18                                                  
CONECT   10    7   13   27                                                  
CONECT   11    6   20   28                                                  
CONECT   12    4   22   29                                                  
CONECT   13   10   14   23                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   19   25                                                  
CONECT   16   17   18   26                                                  
CONECT   17    8   16   29                                                  
CONECT   18    9   16   28                                                  
CONECT   19   15   27   30                                                  
CONECT   20    1    2   11   30                                             
CONECT   21    7                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   10   19                                                       
CONECT   28   11   18                                                       
CONECT   29   12   17                                                       
CONECT   30   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0030883
HETATM    1  C1  UNL     1      -0.474  -1.670   2.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.326  -0.931   0.872  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.031  -1.886  -0.273  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.328  -0.104   0.492  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.574  -0.658   0.301  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.880  -0.533  -1.020  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.655   0.496  -1.415  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.100   0.087  -1.716  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.119  -0.862  -2.736  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.672   1.701  -0.527  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.637   2.585  -1.058  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.052   1.297   0.866  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.676   2.324   1.729  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.524  -0.048   1.266  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.561  -0.922   1.649  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.918  -0.056   1.012  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.104  -0.834   1.471  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.186  -0.340   0.579  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.545  -0.587   0.593  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.372  -0.018  -0.339  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.722  -0.281  -0.302  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.528   0.311  -1.260  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.913   1.127  -2.189  1.00  0.00           C  
HETATM   24  O7  UNL     1       7.656   1.669  -3.068  1.00  0.00           O  
HETATM   25  O8  UNL     1       5.627   1.339  -2.175  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.813   0.806  -1.292  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.472   1.055  -1.314  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.978   1.893  -2.299  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.620   0.475  -0.361  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.254   0.576  -0.182  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.475  -1.980   2.424  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.043  -1.112   3.007  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.144  -2.612   2.075  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.962  -2.232  -0.765  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.538  -1.302  -1.028  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.609  -2.726   0.034  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.573  -1.772   0.499  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.257   0.855  -2.411  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.683   0.955  -2.087  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.622  -0.263  -0.801  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.751  -1.584  -2.513  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.696   2.212  -0.598  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.521   2.653  -2.038  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.175   1.238   0.904  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.888   3.179   1.253  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.956   0.131   2.225  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.350  -1.851   1.405  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.647   0.713   1.782  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.352  -0.598   2.537  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.960  -1.938   1.360  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.934  -1.241   1.361  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.099  -0.930   0.462  1.00  0.00           H  
HETATM   53  H23 UNL     1       8.576   0.117  -1.244  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.990   2.076  -2.314  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   16
CONECT    3   34   35   36
CONECT    4    5
CONECT    5    6   14   37
CONECT    6    7
CONECT    7    8   10   38
CONECT    8    9   39   40
CONECT    9   41
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   14   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   47
CONECT   16   17   30   48
CONECT   17   18   49   50
CONECT   18   19   19   29
CONECT   19   20   51
CONECT   20   21   26   26
CONECT   21   22   22   52
CONECT   22   23   53
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   54
CONECT   29   30
END

HMDB0030883
     RDKit          3D
Leptophylloside
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.4735   -1.6697    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.9305    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.8856   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.1037    0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.6575    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -0.5326   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    0.4956   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    0.0875   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -0.8616   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.7011   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.5845   -1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.2973    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    2.3242    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.0478    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -0.9220    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -0.0560    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.8340    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.3403    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -0.5868    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.0183   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -0.2811   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    0.3109   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    1.1270   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    1.6693   -3.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    1.3391   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    0.8062   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.0549   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    1.8930   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4751   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.5755   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.9799    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.1124    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.6124    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -2.2321   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.3016   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.7259    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -1.7717    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    0.8554   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    0.9552   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -0.2633   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -1.5842   -2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    2.2120   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    2.6532   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    1.2381    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    3.1790    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1305    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -1.8515    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7126    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -0.5979    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -1.9383    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.2410    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994   -0.9299    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764    0.1167   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    2.0758   -2.3140 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  1  0
 27 29  2  0
 29 30  1  0
 14  5  1  0
 30 16  1  0
 29 18  1  0
 26 20  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isorutarin	HMDB

Chemical Formula

C₂₀H₂₄O₁₀

Average Molecular Weight

424.3986

Monoisotopic Molecular Weight

424.136946988

IUPAC Name

9-hydroxy-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

9-hydroxy-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

53846-51-8

SMILES

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

InChI Identifier

InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3

InChI Key

QZUDEXAHKXCIDG-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
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Coumaran
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Secondary alcohol
Lactone
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: HMDB0030883)
Cytoplasm (HMDB: HMDB0030883)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030883)

Source

Endogenous

Endogenous (HMDB: HMDB0030883)

Plant

Plant (HMDB: HMDB0030883)

Exogenous

Food

Food (HMDB: HMDB0030883)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030883)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 - 276 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5761 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.18 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.31	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.74 m³·mol⁻¹	ChemAxon
Polarizability	41.99 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]+	196.73	31661259
DarkChem	[M-H]-	194.485	31661259
DeepCCS	[M+H]+	195.166	30932474
DeepCCS	[M-H]-	192.808	30932474
DeepCCS	[M-2H]-	226.561	30932474
DeepCCS	[M+Na]+	202.27	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.58 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6267 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	141.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1523.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	352.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	388.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	657.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	252.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1102.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	366.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	415.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	106.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leptophylloside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2	3881.8	Standard polar	33892256
Leptophylloside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2	3400.2	Standard non polar	33892256
Leptophylloside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2	3800.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leptophylloside,1TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3665.0	Semi standard non polar	33892256
Leptophylloside,1TMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3656.8	Semi standard non polar	33892256
Leptophylloside,1TMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3676.7	Semi standard non polar	33892256
Leptophylloside,1TMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3640.8	Semi standard non polar	33892256
Leptophylloside,1TMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3717.0	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3561.9	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3586.8	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3598.2	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3541.0	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3594.5	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3588.3	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3570.0	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3599.1	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3606.3	Semi standard non polar	33892256
Leptophylloside,2TMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3613.2	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	3525.4	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3534.1	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	3498.5	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3508.1	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3519.9	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3528.9	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3487.7	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3531.2	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3523.7	Semi standard non polar	33892256
Leptophylloside,3TMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3521.6	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	3476.1	Semi standard non polar	33892256
Leptophylloside,4TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3465.2	Semi standard non polar	33892256
Leptophylloside,4TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3439.5	Semi standard non polar	33892256
Leptophylloside,4TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3461.4	Semi standard non polar	33892256
Leptophylloside,4TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3467.0	Semi standard non polar	33892256
Leptophylloside,5TMS,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(OC(=O)C=C3)C(O[Si](C)(C)C)=C2O1	3409.3	Semi standard non polar	33892256
Leptophylloside,1TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3892.6	Semi standard non polar	33892256
Leptophylloside,1TBDMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3909.9	Semi standard non polar	33892256
Leptophylloside,1TBDMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3916.0	Semi standard non polar	33892256
Leptophylloside,1TBDMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O)=C2O1	3892.0	Semi standard non polar	33892256
Leptophylloside,1TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	3937.2	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	4044.5	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4062.0	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	4068.5	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	4022.0	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4047.1	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #5	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(OC(=O)C=C3)C(O)=C2O1	4063.9	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #6	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(OC(=O)C=C3)C(O)=C2O1	4059.6	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4072.9	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #8	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(OC(=O)C=C3)C(O)=C2O1	4078.1	Semi standard non polar	33892256
Leptophylloside,2TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2=CC3=C(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4078.7	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	4219.2	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #10	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4191.6	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	4198.7	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #3	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4157.8	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #4	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(OC(=O)C=C3)C(O)=C2O1	4217.1	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #5	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4191.4	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #6	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4130.1	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #7	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(OC(=O)C=C3)C(O)=C2O1	4230.0	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #8	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4180.3	Semi standard non polar	33892256
Leptophylloside,3TBDMS,isomer #9	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4176.8	Semi standard non polar	33892256
Leptophylloside,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(OC(=O)C=C3)C(O)=C2O1	4346.7	Semi standard non polar	33892256
Leptophylloside,4TBDMS,isomer #2	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4293.5	Semi standard non polar	33892256
Leptophylloside,4TBDMS,isomer #3	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4257.0	Semi standard non polar	33892256
Leptophylloside,4TBDMS,isomer #4	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4279.9	Semi standard non polar	33892256
Leptophylloside,4TBDMS,isomer #5	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(OC(=O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2O1	4292.1	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 - Leptophylloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9426200000-813f6c2ccf5b9c17abd1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leptophylloside GC-MS (3 TMS) - 70eV, Positive	splash10-004i-3614129000-a36ae4033eba0d112b93	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leptophylloside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 10V, Positive-QTOF	splash10-03dm-0490400000-541e8c55b8eba7a51976	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 20V, Positive-QTOF	splash10-03dj-0290000000-0c686f3f8ee504d8fdc4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 40V, Positive-QTOF	splash10-002v-1910000000-332fc562ee5237a089ca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 10V, Negative-QTOF	splash10-024i-2784900000-96ce50f373a13cf43c1e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 20V, Negative-QTOF	splash10-03di-1490100000-fba93f0076190a1ca451	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 40V, Negative-QTOF	splash10-0296-5590000000-2bf180f115f58d97636c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 10V, Positive-QTOF	splash10-01t9-0050900000-8621f6ba4d04a75c5484	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 20V, Positive-QTOF	splash10-0002-0190000000-c883abbf7510b0cf2e72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 40V, Positive-QTOF	splash10-004j-5983000000-cd613d1e3f3d07471b99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 10V, Negative-QTOF	splash10-00di-0000900000-5dcdc4d3ee592a520f9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 20V, Negative-QTOF	splash10-0c00-9878500000-770b2cd6057c2779299a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptophylloside 40V, Negative-QTOF	splash10-0pdl-9831000000-31f52c6848dfa30ae849	2021-09-22	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

FDB002846

KNApSAcK ID

C00050995

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14325460

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823411

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Leptophylloside → 3,4,5-trihydroxy-6-{[7-oxo-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Leptophylloside (HMDB0030883)

MOL for HMDB0030883 (Leptophylloside)

3D MOL for HMDB0030883 (Leptophylloside)

3D SDF for HMDB0030883 (Leptophylloside)

3D-SDF for HMDB0030883 (Leptophylloside)

PDB for HMDB0030883 (Leptophylloside)

3D PDB for HMDB0030883 (Leptophylloside)

SMILES for HMDB0030883 (Leptophylloside)

INCHI for HMDB0030883 (Leptophylloside)

Structure for HMDB0030883 (Leptophylloside)

3D Structure for HMDB0030883 (Leptophylloside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions