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baccatin III

Properties

Image

Occurences in reactions

MNX_ID

MNXM2003

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₃₁H₃₈O₁₁

charge

mass

586.24141

reference

chebi:32898

InChIKey

OVMSOCFBDVBLFW-VHLOTGQHSA-N

InChI

InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

SMILES

CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32898 chebi:32898	baccatin III 5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate Baccatin III [2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one
kegg.compound:C11900 keggC:C11900	Baccatin III
seed.compound:cpd08698 seedM:cpd08698	Baccatin III baccatin III
metacyc.compound:BACCATIN-III metacycM:BACCATIN-III	baccatin III
chebi:13870 chebi:29546 keggC:M_C11900 seedM:M_cpd08698	secondary/obsolete/fantasy identifier