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aflatoxin B1 C(6a)-monoaldehyde

PropertiesImage
MNX_IDMNXM10642 Image of MNXM10642
referencechebi:233587
formulaC17H15O8
global charge-1
mol weight347.299
InChIKeyPRZJYJAOZVCBCB-UHFFFAOYSA-M
InChIInChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-5,8,11,19,21-22H,2-3,6H2,1H3/p-1
SMILESCOC1=C2C3=C(C(=O)CC3)C(=O)OC2=C(C(C=O)C(O)CO)C([O-])=C1
MNX internals
InChI (mnx)InChI=1/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-5,8,11,19,21-22H,2-3,6H2,1H3/t8?,11? Image of MNXM10642
SMILES (mnx)[CH3:1][O:24][C:12]1=[C:15]2[C:7]3=[C:14]([C:9](=[O:20])[CH2:3][CH2:2]3)[C:17](=[O:23])[O:25][C:16]2=[C:13]([CH:8]([CH:5]=[O:18])[CH:11]([CH2:6][OH:19])[OH:22])[C:10]([OH:21])=[CH:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:233587
chebi:233587
PRZJYJAOZVCBCB-UHFFFAOYSA-M 		aflatoxin B1 C(6a)-monoaldehyde
aflatoxin B1 C(6a)-monoaldehyde(1-)

vmhM:M01318
vmhmetabolite:M01318
PRZJYJAOZVCBCB-UHFFFAOYSA-N 		Alpha-(1,2-Dihydroxyethyl)-1,2,3,4-Tetrahydro-7-Hydroxy-9-Methoxy-3,4-Dioxocyclopenta[C][1]Benzopyran-6-Acetaldehyde
3,4-dihydroxy-2-{7-hydroxy-9-methoxy-3,4-dioxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}butanal

seed.compound:cpd20846
seedM:cpd20846
CHEBI:82583
chebi:82583
kegg.compound:C19592
keggC:C19592
PRZJYJAOZVCBCB-UHFFFAOYSA-N 		alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde
hmdb:HMDB0062442
PRZJYJAOZVCBCB-UHFFFAOYSA-N 		alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde
3,4-dihydroxy-2-{7-hydroxy-9-methoxy-3,4-dioxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}butanal
3,4-dihydroxy-2-{7-hydroxy-9-methoxy-3,4-dioxo-1H,2H-cyclopenta[c]chromen-6-yl}butanal
a-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde
alpha-(1,2-dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde

hmdb:HMDB62442
keggC:M_C19592
seedM:M_cpd20846
vmhM:M_M01318 		secondary/obsolete/fantasy identifier