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TMC-1A

PropertiesImage
MNX_IDMNXM113581 Image of MNXM113581
referencechebi:66234
formulaC28H36N2O7
global charge0
mol weight512.603
InChIKeyCCZRQXWCDVXNHR-GFLRHUPZSA-N
InChIInChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1
SMILESCCCCC(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O
MNX internals
InChI (mnx)InChI=1/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1 Image of MNXM113581
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:10][CH:18]([CH3:2])/[CH:15]=[C:19]([CH3:3])/[C:27](=[N:29]/[C:20]1=[CH:17][C@:28](/[CH:14]=[CH:9]/[CH:7]=[CH:6]/[CH:8]=[CH:11]/[C:25](=[N:30]/[C:26]2=[C:21]([OH:31])[CH2:12][CH2:13][C:22]2=[O:32])[OH:35])([OH:37])[C@H:24]([OH:34])[CH2:16][C:23]1=[O:33])[OH:36]
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:66234
chebi:66234
lipidmaps:LMFA08020204
lipidmapsM:LMFA08020204
CCZRQXWCDVXNHR-GFLRHUPZSA-N 		TMC-1A
(2E)-N-[(3S,4R)-3,4-dihydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohex-1-en-1-yl]-2,4-dimethyloct-2-enamide