3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA

Properties Image MNX_ID MNXM1103943 reference chebi:27505 formula C48H78N7O20P3S global charge 0 mol weight 1198.17 InChIKey QVDPWQVOSKJUES-SQEGORTJSA-N InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 SMILES CC(=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)(O)O MNX internals InChI (mnx) InChI=1/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9?/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 SMILES (mnx) [CH3:1][C@H:25]([CH2:8][CH2:7][CH:9]=[C:26]([CH3:2])[C:45](=[O:63])[S:79][CH2:17][CH2:16][N:50]=[C:35]([CH2:13][CH2:15][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:22][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:21][C@@H:33]1[C@@H:39]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@@H:38]([OH:60])[C@H:44]([N:55]2[CH:24]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:23][N:53]=[C:42]32)[O:73]1)[OH:61])[OH:62])[OH:59])[C@H:29]1[CH2:10][CH2:11][C@H:30]2[C@H:36]3[C@H:31]([CH2:20][C@H:34]([OH:58])[C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:14][CH2:12][C@@H:28]([OH:56])[CH2:18][C@H:27]1[CH2:19][C@H:32]3[OH:57]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 10 in models (compartimentalized) 8