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Eremopetasitenin C3

PropertiesImage
MNX_IDMNXM125349 Image of MNXM125349
referencechebi:175289
formulaC21H30O6S
global charge0
mol weight410.532
InChIKeyAKVFHSQBKRFJIZ-MDZDMXLPSA-N
InChIInChI=1S/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9+
SMILESCOC1C2=C(C)C(=O)OC2(OC)CC2CCC(OC(=O)/C=C/SC)C(C)C21C
MNX internals
InChI (mnx)InChI=1/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9+/t13?,14?,15?,18?,20?,21? Image of MNXM125349
SMILES (mnx)[CH3:1][C:12]1=[C:17]2[CH:18]([O:24][CH3:4])[C:20]3([CH3:3])[CH:13]([CH3:2])[CH:15]([O:26][C:16](/[CH:9]=[CH:10]/[S:28][CH3:6])=[O:22])[CH2:8][CH2:7][CH:14]3[CH2:11][C:21]2([O:25][CH3:5])[O:27][C:19]1=[O:23]
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

CHEBI:175289
chebi:175289
AKVFHSQBKRFJIZ-MDZDMXLPSA-N 		Eremopetasitenin C3
(4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-6-yl) (E)-3-methylsulanylprop-2-enoate
hmdb:HMDB0032772
AKVFHSQBKRFJIZ-MDZDMXLPSA-N 		Eremopetasitenin C3
4,9a-Dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoic acid
4,9a-Dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulphanyl)prop-2-enoate
4,9a-Dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulphanyl)prop-2-enoic acid
4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoate
4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoate

hmdb:HMDB32772 		secondary/obsolete/fantasy identifier