(Q105207513)

English

(4aR,5R,6aR,6aS,6bR,8aR,10S,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

chemical compound

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instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

(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

1 reference

based on heuristic

inferred from SMILES

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)CC[C@H](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

1 reference

stated in

Antiproliferative constituents from umbelliferae plants. IX. New triterpenoid glycosides from the fruits of Bupleurum rotundifolium

Hedera caucasigena

1 reference

stated in

Triterpene glycosides fromHedera caucasignena leaves

Hedera helix

1 reference

stated in

Triterpene glycosides ofHedera helix III. Structure of the triterpene sulfates and their glycosides

Tetrapleura tetraptera

1 reference

stated in

Tetrapterosides A and B, two new oleanane-type saponins from Tetrapleura tetraptera

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-VUYAZHOMSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PEYMPFXFOUIQGT-VUYAZHOMSA-N

1 reference

(Q105207513)

(4aR,5R,6aR,6aS,6bR,8aR,10S,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

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Identifiers

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