(Q105207509)

English

(4aR,5R,6aR,6aS,6bR,8aR,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

group of stereoisomers with the chemical formula C₃₀H₄₈O₇S

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Statements

instance of

group of stereoisomers

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subclass of

oleanane triterpenoid

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inferred from

oleanane triterpenoid

mass

552.312074876 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₈O₇S

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canonical SMILES

O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC4(C)C3(C)CC1O

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isomeric SMILES

CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CCC(OS(=O)(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O

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found in taxon

Bupleurum rotundifolium

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stated in

Antiproliferative constituents from Umbelliferae plants VI. New ursane-type saikosaponin analogs from the fruits of Bupleurum rotundifolium

Tetrapleura tetraptera

1 reference

stated in

Isolation of echinocystic acid-3-O-sulfate, a new triterpene, from Tetrapleura tetraptera, and evaluation of the mutagenic potential of molluscicidal extracts and isolates.

Identifiers

InChI

InChI=1S/C30H48O7S/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,20-,21+,22+,23?,27-,28+,29+,30+/m0/s1

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InChIKey

PEYMPFXFOUIQGT-FQSZEQDZSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PEYMPFXFOUIQGT-FQSZEQDZSA-N

1 reference

(Q105207509)

(4aR,5R,6aR,6aS,6bR,8aR,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Statements

Identifiers

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