MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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BL II

	Properties	Image
MNX_ID	MNXM119839
reference	chebi:172739
formula	C₂₈H₂₂O₁₂
global charge	0
mol weight	550.472
InChIKey	BKYOIMKDXAUYEQ-UHFFFAOYSA-N
InChI	InChI=1S/C28H22O12/c1-12(29)35-21-10-19-20(11-22(21)36-13(2)30)40-28-24(19)27(39-16(5)33)25(37-14(3)31)23(26(28)38-15(4)32)17-6-8-18(34)9-7-17/h6-11,34H,1-5H3
SMILES	CC(=O)OC1=CC2=C(C=C1OC(C)=O)C1=C(O2)C(OC(C)=O)=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C1OC(C)=O

MNX internals

InChI (mnx)	InChI=1/C28H22O12/c1-12(29)35-21-10-19-20(11-22(21)36-13(2)30)40-28-24(19)27(39-16(5)33)25(37-14(3)31)23(26(28)38-15(4)32)17-6-8-18(34)9-7-17/h6-11,34H,1-5H3
SMILES (mnx)	[CH3:1][C:12](=[O:29])[O:35][C:21]1=[C:22]([O:36][C:13]([CH3:2])=[O:30])[CH:11]=[C:20]2[C:19](=[CH:10]1)[C:24]1=[C:27]([O:39][C:16]([CH3:5])=[O:33])[C:25]([O:37][C:14]([CH3:3])=[O:31])=[C:23]([C:17]3=[CH:7][CH:9]=[C:18]([OH:34])[CH:8]=[CH:6]3)[C:26]([O:38][C:15]([CH3:4])=[O:32])=[C:28]1[O:40]2

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:172739 chebi:172739 BKYOIMKDXAUYEQ-UHFFFAOYSA-N	BL II [3,6,8,9-tetraacetyloxy-7-(4-hydroxyphenyl)dibenzouran-2-yl] acetate
hmdb:HMDB0039565 BKYOIMKDXAUYEQ-UHFFFAOYSA-N	BL II 5,10,12,13-Tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetic acid 5,10,12,13-tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
hmdb:HMDB39565	secondary/obsolete/fantasy identifier