(Q104397459)

English

(2S,4R,4aS,4bR,5R)-2-[(E)-2-carboxyprop-1-enyl]-7-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-5-hydroxy-4,4a,4b-trimethyl-2,3,4,5,6,9a-hexahydroindeno[2,1-b]pyran-8-carboxylic acid

group of stereoisomers with the chemical formula C₂₉H₃₈O₈

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

514.2566681759998 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₃₈O₈

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canonical SMILES

O=C(O)C=1C2=CC3OC(C=C(C(=O)O)C)CC(C)C3(C)C2(C)C(O)CC1CC45OC(CC4)C(C5=O)(C)C

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isomeric SMILES

C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O

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Identifiers

InChI

InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1

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InChIKey

QEICCHKVLICFMW-ZTXCTZRESA-N

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26 December 2021

matched by identifier from

InChIKey

QEICCHKVLICFMW-ZTXCTZRESA-N

1 reference

Human Metabolome Database ID

HMDB0037036

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

QEICCHKVLICFMW-ZTXCTZRESA-N

KNApSAcK ID

C00058982

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

QEICCHKVLICFMW-ZTXCTZRESA-N

(Q104397459)

(2S,4R,4aS,4bR,5R)-2-[(E)-2-carboxyprop-1-enyl]-7-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-5-hydroxy-4,4a,4b-trimethyl-2,3,4,5,6,9a-hexahydroindeno[2,1-b]pyran-8-carboxylic acid

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