(Q105213078)

English

3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

group of stereoisomers with the chemical formula C₄₂H₆₈O₁₃

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instance of

group of stereoisomers

0 references

subclass of

oleanane triterpenoid

1 reference

inferred from

oleanane triterpenoid

mass

780.9831 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₆₈O₁₃

0 references

canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1O

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Identifiers

InChI

InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)

0 references

InChIKey

PPWWANBMWAQXLQ-UHFFFAOYSA-N

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PubChem CID

14103656

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

PPWWANBMWAQXLQ-UHFFFAOYSA-N

ChEBI ID

191981

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)

1 reference

Human Metabolome Database ID

HMDB0038612

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

PPWWANBMWAQXLQ-UHFFFAOYSA-N

(Q105213078)

3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

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