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MNXM97884 is deprecated and here replaced by MNXM1372613
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372613 Image of MNXM1372613
referencemetacycM:CPD-14533
formulaC36H54O4
global charge0
mol weight550.824
InChIKeyDHPDSOCOUJHGHE-ACJQSPJVSA-N
InChIInChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
SMILESCCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
MNX internals
InChI (mnx)InChI=1/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1 Image of MNXM1372613
SMILES (mnx)[CH3:1][CH2:12][CH:27]([CH3:10])[C:30]([C@@:36]12[C:32]([OH:39])=[C:29]([CH2:18][CH:16]=[C:25]([CH3:6])[CH3:7])[C:31](=[O:38])[C@@:35]([CH2:21][CH:19]=[C:26]([CH3:8])[CH3:9])([CH2:22][C@H:28]([CH2:17][CH:15]=[C:24]([CH3:4])[CH3:5])[C@@:34]1([CH3:11])[CH2:20][CH2:13][CH:14]=[C:23]([CH3:2])[CH3:3])[C:33]2=[O:40])=[O:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-14533
metacycM:CPD-14533
DHPDSOCOUJHGHE-ACJQSPJVSA-N 		adhyperforin