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antcin A

PropertiesImage
MNX_IDMNXM102758 Image of MNXM102758
referencechebi:70311
formulaC29H42O4
global charge0
mol weight454.651
InChIKeyWTSUWKBKPMVEBO-QNMMDLTMSA-N
InChIInChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18+,19+,21-,22+,23+,28+,29-/m1/s1
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)[C@H](C)C(=O)O
MNX internals
InChI (mnx)InChI=1/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18+,19+,21-,22+,23+,28+,29-/m1/s1 Image of MNXM102758
SMILES (mnx)[CH2:1]=[C:16]([CH2:7][CH2:8][C@@H:17]([CH3:2])[C@H:21]1[CH2:11][CH2:12][C@H:23]2[C:20]3=[C:26]([C:25](=[O:31])[CH2:15][C@:29]12[CH3:6])[C@@:28]1([CH3:5])[CH2:14][CH2:13][C:24](=[O:30])[C@@H:19]([CH3:4])[C@@H:22]1[CH2:10][CH2:9]3)[C@H:18]([CH3:3])[C:27](=[O:32])[OH:33]
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:70311
chebi:70311
WTSUWKBKPMVEBO-QNMMDLTMSA-N 		antcin A
(4alpha,5alpha,25S)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid

CHEBI:226289
chebi:226289
WTSUWKBKPMVEBO-JMDBEUEBSA-N 		Anticin A
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid