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

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Chrysaloin

	Properties	Image
MNX_ID	MNXM120512
reference	chebi:175985
formula	C₂₁H₂₂O₈
global charge	0
mol weight	402.399
InChIKey	RZCVGOHQLRNJKQ-UHFFFAOYSA-N
InChI	InChI=1S/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3
SMILES	CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2C2OC(CO)C(O)C(O)C2O)C(O)=C1

MNX internals

InChI (mnx)	InChI=1/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3/t13?,14?,17?,19?,20?,21?
SMILES (mnx)	[CH3:1][C:8]1=[CH:5][C:10]2=[C:16]([C:12]([OH:24])=[CH:6]1)[C:18](=[O:26])[C:15]1=[C:9]([CH:3]=[CH:2][CH:4]=[C:11]1[OH:23])[CH:14]2[CH:21]1[CH:20]([OH:28])[CH:19]([OH:27])[CH:17]([OH:25])[CH:13]([CH2:7][OH:22])[O:29]1

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:175985 chebi:175985 RZCVGOHQLRNJKQ-UHFFFAOYSA-N	Chrysaloin 1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
hmdb:HMDB0039379 RZCVGOHQLRNJKQ-UHFFFAOYSA-N	Chrysaloin 1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one 11-Deoxyaloin
hmdb:HMDB39379	secondary/obsolete/fantasy identifier