a 3-oxo-C86-cis-keto-mycolate-[pks13]

Properties Image MNX_ID MNXM725954 reference metacycM:3-oxo-C86-cis-keto-mycolate-pks13 formula C86H165O3* global charge 0 mol weight   InChIKey   InChI   SMILES [*]C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C87H168O3/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-34-41-47-53-59-65-71-77-85(82(4)88)87(90)79-73-67-61-55-49-43-35-31-33-39-45-51-57-63-69-75-83-80-84(83)76-70-64-58-52-46-40-36-37-42-48-54-60-66-72-78-86(89)81(3)74-68-62-56-50-44-38-32-22-20-18-16-14-12-10-8-6-2/h81,83-85H,5-80H2,1-4H3/t81?,83?,84?,85?/i4+1 SMILES (mnx) [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:34][CH2:41][CH2:47][CH2:53][CH2:59][CH2:65][CH2:71][CH2:77][CH:85]([C:82]([13CH3:4])=[O:88])[C:87]([CH2:79][CH2:73][CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:35][CH2:31][CH2:33][CH2:39][CH2:45][CH2:51][CH2:57][CH2:63][CH2:69][CH2:75][CH:83]1[CH2:80][CH:84]1[CH2:76][CH2:70][CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:36][CH2:37][CH2:42][CH2:48][CH2:54][CH2:60][CH2:66][CH2:72][CH2:78][C:86]([CH:81]([CH3:3])[CH2:74][CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:38][CH2:32][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])=[O:89])=[O:90]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 0