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caseargrewiin B

Properties

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Occurences in reactions

MNX_ID

MNXM103551

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₇H₄₆O₁₁

charge

mass

666.30401

reference

chebi:65593

InChIKey

YJKQLKAAMAXUDU-LRBOKHHASA-N

InChI

InChI=1S/C37H46O11/c1-8-10-30(41)46-27-19-28-34(44-23(5)38)48-35(45-24(6)39)37(28)29(20-27)36(7,18-17-21(3)9-2)22(4)32(33(37)43)47-31(42)16-13-25-11-14-26(40)15-12-25/h9,11-17,19,22,27,29,32-35,40,43H,2,8,10,18,20H2,1,3-7H3/b16-13+,21-17-/t22-,27+,29+,32-,33+,34+,35-,36-,37-/m1/s1

SMILES

C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:65593 chebi:65593	caseargrewiin B (1S,3R,5R,6aS,7S,8S,9R,10R,10aS*)-1,3-bis(acetyloxy)-10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate rel-(2R,5S,6R,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-butanoyloxy-6-hydroxy-7-(p-hydroxycinnamoyloxy)cleroda-3,12(Z),14-triene