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(S)-3-hydroxyhexacosanoyl-CoA

PropertiesImage
MNX_IDMNXM1105925 Image of MNXM1105925
referencechebi:52976
formulaC47H86N7O18P3S
global charge0
mol weight1162.225
InChIKeyGBMJOTOUUWGTIA-FUMULLQGSA-N
InChIInChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1
SMILESCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=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/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1 Image of MNXM1105925
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][C@@H:35]([CH2:30][C:38](=[O:57])[S:76][CH2:29][CH2:28][N:49]=[C:37]([CH2:26][CH2:27][N:50]=[C:45]([C@@H:42]([C:47]([CH3:2])([CH3:3])[CH2:32][O:69][P:75]([OH:66])(=[O:67])[O:72][P:74]([OH:64])(=[O:65])[O:68][CH2:31][C@@H:36]1[C@@H:41]([O:71][P:73]([OH:61])([OH:62])=[O:63])[C@@H:40]([OH:58])[C@H:46]([N:54]2[CH:34]=[N:53][C:39]3=[C:43]([NH2:48])[N:51]=[CH:33][N:52]=[C:44]32)[O:70]1)[OH:59])[OH:60])[OH:56])[OH:55]
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:52976
chebi:52976
GBMJOTOUUWGTIA-FUMULLQGSA-N 		(S)-3-hydroxyhexacosanoyl-CoA
(S)-3-hydroxyhexacosanoyl-Coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-hydroxycerotyl-CoA
3-hydroxycerotyl-coenzyme A
beta-hydroxycerotyl-CoA
beta-hydroxycerotyl-coenzyme A

metacyc.compound:CPD-16347
metacycM:CPD-16347
seed.compound:cpd32562
seedM:cpd32562
GBMJOTOUUWGTIA-FUMULLQGSA-J 		(S)-3-hydroxyhexacosanoyl-CoA

CHEBI:140720
chebi:140720
GBMJOTOUUWGTIA-FUMULLQGSA-J 		(S)-3-hydroxyhexacosanoyl-CoA(4-)

lipidmaps:LMFA07050155
lipidmapsM:LMFA07050155
GBMJOTOUUWGTIA-FUMULLQGSA-N 		(S)-3-hydroxyhexacosanoyl-CoA
3-hydroxycerotyl-CoA
3-hydroxycerotyl-coenzyme A
3S-hydroxyhexacosanoyl-CoA
CoA 26:0
O
beta-hydroxycerotyl-CoA
beta-hydroxycerotyl-coenzyme A
hmdb:HMDB0062351
GBMJOTOUUWGTIA-UHFFFAOYSA-N 		3-Hydroxyhexacosanoyl-CoA
3-Hydroxyhexacosanoyl-coenzyme A(4-)
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyhexacosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyhexacosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyhexacosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxyhexacosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxyhexacosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

hmdb:HMDB62351
chebi:52369
chebi:52956
seedM:M_cpd32562 		secondary/obsolete/fantasy identifier