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(3S)-versiconol acetate

PropertiesImage
MNX_IDMNXM9230 Image of MNXM9230
referencechebi:72673
formulaC20H17O9
global charge-1
mol weight401.347
InChIKeyBWYUKBCRHDFWFF-SECBINFHSA-M
InChIInChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1
SMILESCC(=O)OCC[C@H](CO)C1=C([O-])C=C2C(=O)C3=C(C(=O)C2=C1O)C(O)=CC(O)=C3
MNX internals
InChI (mnx)InChI=1/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1 Image of MNXM9230
SMILES (mnx)[CH3:1][C:8](=[O:22])[O:29][CH2:3][CH2:2][C@H:9]([CH2:7][OH:21])[C:15]1=[C:14]([OH:25])[CH:6]=[C:12]2[C:17](=[C:19]1[OH:27])[C:20](=[O:28])[C:16]1=[C:11]([CH:4]=[C:10]([OH:23])[CH:5]=[C:13]1[OH:24])[C:18]2=[O:26]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:72673
chebi:72673
BWYUKBCRHDFWFF-SECBINFHSA-M 		(3S)-versiconol acetate
(3S)-versiconol acetate(1-)
3-[(2S)-4-acetoxy-1-hydroxybutan-2-yl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate

CHEBI:72681
chebi:72681
BWYUKBCRHDFWFF-SECBINFHSA-N 		(3S)-versiconol acetate
(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate

seed.compound:cpd22592
seedM:cpd22592
BWYUKBCRHDFWFF-UHFFFAOYSA-M 		9,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-
(3S)-4-hydroxy-3-[1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl]butyl acetate
9,10-anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-
versiconol acetate

seed.compound:cpd31149
seedM:cpd31149
kegg.compound:C20506
keggC:C20506
BWYUKBCRHDFWFF-SECBINFHSA-M
BWYUKBCRHDFWFF-SECBINFHSA-N 		Versiconol acetate

metacyc.compound:CPD-10172
metacycM:CPD-10172
BWYUKBCRHDFWFF-UHFFFAOYSA-L 		versiconol acetate
(3S)-4-hydroxy-3-[1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl]butyl acetate
9,10-anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-

CHEBI:71636
chebi:71636
BWYUKBCRHDFWFF-UHFFFAOYSA-M 		versiconol acetate
3-(4-acetoxy-1-hydroxybutan-2-yl)-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate
versiconol acetate(1-)

CHEBI:71657
chebi:71657
BWYUKBCRHDFWFF-UHFFFAOYSA-N 		versiconol acetate
4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate

keggC:M_C20506
seedM:M_cpd22592
seedM:M_cpd31149 		secondary/obsolete/fantasy identifier