(Q104946821)

English

(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

10-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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

604.397518752 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₆O₈

0 references

canonical SMILES

O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C6O)C(C)(C)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@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

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found in taxon

Sanguisorba officinalis

1 reference

stated in

Triterpene glycosides from the roots of Sanguisorba officinalis

Identifiers

InChI

InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(18-36)42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21-,22+,23-,24+,25-,26+,27-,28-,31+,32-,33-,34-,35+/m1/s1

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InChIKey

BVROVRQTLAUYFB-DDRXLDBXSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BVROVRQTLAUYFB-DDRXLDBXSA-N

(Q104946821)

(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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Identifiers

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