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andrographolide

PropertiesImage
MNX_IDMNXM42062 Image of MNXM42062
referencechebi:65408
formulaC20H30O5
global charge0
mol weight350.455
InChIKeyBOJKULTULYSRAS-OTESTREVSA-N
InChIInChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
MNX internals
InChI (mnx)InChI=1/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 Image of MNXM42062
SMILES (mnx)[CH2:1]=[C:12]1[CH2:4][CH2:7][C@H:16]2[C@@:19]([CH3:2])([CH2:9][CH2:8][C@@H:17]([OH:23])[C@@:20]2([CH3:3])[CH2:11][OH:21])[C@@H:14]1[CH2:6]/[CH:5]=[C:13]1\[C@H:15]([OH:22])[CH2:10][O:25][C:18]1=[O:24]
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
IdentifierDescription

reactome:R-ALL-3296404
reactomeM:R-ALL-3296404
CHEBI:65408
chebi:65408
BOJKULTULYSRAS-OTESTREVSA-N 		andrographolide
(1R-(1-alpha(E(S)),4abeta,5alpha,6alpha,8aalpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone
(3E,4S)-4-hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one
3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one
3alpha,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid gamma-Lactone

seed.compound:cpd21447
seedM:cpd21447
kegg.compound:C20214
keggC:C20214
BOJKULTULYSRAS-OTESTREVSA-N 		Andrographolide

keggC:M_C20214
seedM:M_cpd21447 		secondary/obsolete/fantasy identifier