(Q105147118)

English

(1R,3aS,5aS,5bR,7aS,9S,11aR,11bS,13aR,13bR)-9-hydroxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

9-hydroxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

472.355260016 dalton

1 reference

1 reference

C₃₀H₄₈O₄

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canonical SMILES

O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(CO)CC1

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12

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found in taxon

Cylicodiscus gabunensis

1 reference

stated in

Cylicodiscic acid, a dihydroxy pentacyclic triterpene car☐ylic acid fromCylicodiscus gabunensis

Identifiers

InChI

InChI=1S/C30H48O4/c1-18(2)19-9-14-29(25(33)34)15-16-30(17-31)20(24(19)29)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22-,23-,24+,27-,28+,29-,30-/m0/s1

0 references

InChIKey

KWUXNWWMRBXQRC-VHLWYAHNSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KWUXNWWMRBXQRC-VHLWYAHNSA-N

(Q105147118)

(1R,3aS,5aS,5bR,7aS,9S,11aR,11bS,13aR,13bR)-9-hydroxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

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Identifiers

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