a 3-oxo-C86-trans-methoxy-mycolate-[pks13]

Properties Image MNX_ID MNXM725956 reference metacycM:3-oxo-C86-trans-methoxy-mycolate-pks13 formula C86H167O3* global charge 0 mol weight   InChIKey   InChI   SMILES [*]C(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C87H170O3/c1-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-40-46-52-58-64-70-76-84(82(5)88)86(89)77-71-65-59-53-47-41-36-39-45-51-57-63-69-75-83-79-85(83)80(3)73-67-61-55-49-43-38-35-42-48-54-60-66-72-78-87(90-6)81(4)74-68-62-56-50-44-37-33-24-22-20-18-16-14-12-10-8-2/h80-81,83-85,87H,7-79H2,1-6H3/t80?,81?,83?,84?,85?,87?/i5+1 SMILES (mnx) [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:34][CH2:40][CH2:46][CH2:52][CH2:58][CH2:64][CH2:70][CH2:76][CH:84]([C:82]([13CH3:5])=[O:88])[C:86]([CH2:77][CH2:71][CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:36][CH2:39][CH2:45][CH2:51][CH2:57][CH2:63][CH2:69][CH2:75][CH:83]1[CH2:79][CH:85]1[CH:80]([CH3:3])[CH2:73][CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:38][CH2:35][CH2:42][CH2:48][CH2:54][CH2:60][CH2:66][CH2:72][CH2:78][CH:87]([CH:81]([CH3:4])[CH2:74][CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:37][CH2:33][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[O:90][CH3:6])=[O:89]

Parent-child relations graph

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