(Q105161616)

English

(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

chemical compound

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type of chemical entity

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subclass of

1,10-Dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

504.345089256 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₈O₆

0 references

canonical SMILES

O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC4(C)C3(C)CC1

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isomeric SMILES

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

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found in taxon

Clethra barbinervis

1 reference

stated in

Studies on the constituents of the medicinal plants. XXI. Constituents of the leaves of Clethra barbinervis Sieb. et Zucc. (2) and the 13C-nuclear magnetic resonance spectra of 19.ALPHA.-hydroxyurs-12-en-28-oic acid type of triterpenoids.

Morinda citrifolia

1 reference

stated in

New constituents from the leaves of Morinda citrifolia.

Identifiers

InChI

InChI=1S/C30H48O6/c1-18-8-13-29(24(34)35)15-14-26(3)19(23(29)28(18,5)36)6-7-20-25(2)11-10-22(33)30(16-31,17-32)21(25)9-12-27(20,26)4/h6,18,20-23,31-33,36H,7-17H2,1-5H3,(H,34,35)/t18-,20-,21-,22-,23+,25-,26-,27-,28-,29+/m1/s1

0 references

InChIKey

MDDPTIWFHAUVPJ-COPHFZEESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MDDPTIWFHAUVPJ-COPHFZEESA-N

(Q105161616)

(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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