(Q104995522)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

586.386954068 dalton

1 reference

1 reference

C₃₅H₅₄O₇

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canonical SMILES

O=C(O)C12C(C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC1)=C(C)C(C)CC2

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isomeric SMILES

CC1=C2C3=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@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C

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found in taxon

Sanguisorba officinalis

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stated in

Triterpene glycosides from the roots of Sanguisorba officinalis

Identifiers

InChI

InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22-,23+,24-,25+,27-,28+,29-,32+,33-,34-,35+/m1/s1

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InChIKey

FHYVXROQJGJCKH-ZRLPUEFFSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104995522)

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

Statements

Identifiers

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