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11-Deoxocucurbitacin I

MNXM33111 is deprecated and here replaced by MNXM1369103
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1369103 Image of MNXM1369103
referencechebi:712
formulaC30H44O6
global charge0
mol weight500.676
InChIKeyPTCAIPUXGKZZBJ-CTYMYLBISA-N
InChIInChI=1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1
SMILESCC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1 Image of MNXM1369103
SMILES (mnx)[CH3:1][C:25]([CH3:2])(/[CH:12]=[CH:11]/[C:22]([C@@:30]([CH3:8])([C@H:23]1[C@H:20]([OH:32])[CH2:16][C@@:29]2([CH3:7])[C@@H:21]3[CH2:10][CH:9]=[C:17]4[C@@H:18]([CH:15]=[C:19]([OH:31])[C:24](=[O:34])[C:26]4([CH3:3])[CH3:4])[C@:27]3([CH3:5])[CH2:13][CH2:14][C@:28]12[CH3:6])[OH:36])=[O:33])[OH:35]
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:712
chebi:712
kegg.compound:C08807
keggC:C08807
PTCAIPUXGKZZBJ-CTYMYLBISA-N 		11-Deoxocucurbitacin I

keggC:M_C08807 		secondary/obsolete/fantasy identifier