(Q105350137)

English

(1R,2R,4aS,6aS,6aS,6bR,8aS,9S,10S,12aR,14bR)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,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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1 reference

(1R,2S,4aS,6bR,9R,10S,12aR)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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

488.350174636 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

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

1 reference

1 reference

C₃₀H₄₈O₅

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canonical SMILES

O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(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@](C)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O

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found in taxon

Ilex rotunda

1 reference

stated in

The Structure of Rotungenoside, a New Bitter Triterpene Glucoside fromIlex Rotunda

Identifiers

InChI

InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20+,21+,22+,23+,25+,26-,27-,28-,29-,30+/m1/s1

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InChIKey

YLHQFGOOMKJFLP-QEWRJJQZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YLHQFGOOMKJFLP-QEWRJJQZSA-N

(Q105350137)

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

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