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ajugaciliatin B

Properties

Image

Occurences in reactions

MNX_ID

MNXM102416

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

formula

C₃₁H₄₅ClO₁₁

charge

mass

628.26504

reference

chebi:69861

InChIKey

LMCZPZLFURXAIA-JKZOSZDYSA-N

InChI

InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1

SMILES

CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]2(O)CCl)C1=CC(=O)OC1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:69861 chebi:69861	ajugaciliatin B (12S,2'''S)-1beta,6alpha,19-triacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide (1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-bis(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyldecahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate