(Q105246615)

English

(4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

(4aS,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

10,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

(4aS,6aS,6bR,9S,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

488.350174636 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

2alpha,3alpha,23-trihydroxyolean-12-en-28-oic acid

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 InChI

2,3,24-Trihydroxyolean-12-en-28-oic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₈O₅

0 references

canonical SMILES

O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1

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isomeric SMILES

CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1

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found in taxon

Morella rubra

1 reference

stated in

Constituents of Myrica rubra. III. Structures of two glycosides of myricanol.

Myrica rubra

1 reference

stated in

Constituents of Myrica rubra. III. Structures of two glycosides of myricanol.

Identifiers

InChI

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,23-,26+,27+,28-,29-,30-/m1/s1

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InChIKey

RWNHLTKFBKYDOJ-IGFOBJIESA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105246615)

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

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