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(3R)-hydroxy-(13Z)-docosenoyl-CoA

PropertiesImage
MNX_IDMNXM145993 Image of MNXM145993
referencechebi:76389
formulaC43H72N7O18P3S
global charge-4
mol weight1100.069
InChIKeyFIPHCVZAQUEADL-OFJXWJRPSA-J
InChIInChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1
SMILESCCCCCCCC/C=C\CCCCCCCCC[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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 Image of MNXM145993
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][C@H:31]([CH2:26][C:34](=[O:53])[S:72][CH2:25][CH2:24][N:45]=[C:33]([CH2:22][CH2:23][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:28][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:27][C@@H:32]1[C@@H:37]([O:67][P:69]([OH:57])([OH:58])=[O:59])[C@@H:36]([OH:54])[C@H:42]([N:50]2[CH:30]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:29][N:48]=[C:40]32)[O:66]1)[OH:55])[OH:56])[OH:52])[OH:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76389
chebi:76389
FIPHCVZAQUEADL-OFJXWJRPSA-J 		(3R)-hydroxy-(13Z)-docosenoyl-CoA
(3R,13Z)-3-hydroxydocosenoyl-CoA(4-)
(3R,13Z)-3-hydroxydocosenoyl-coenzyme A(4-)
(R)-3-OH-C22:1(omega-9)-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000389427
slm:000389427
FIPHCVZAQUEADL-OFJXWJRPSA-J 		(3R)-hydroxy-(13Z)-docosenoyl-CoA

metacyc.compound:CPD-22044
metacycM:CPD-22044
FIPHCVZAQUEADL-OFJXWJRPSA-J 		(3R,13Z)-3-hydroxydocos-13-enoyl-CoA

CHEBI:76511
chebi:76511
FIPHCVZAQUEADL-OFJXWJRPSA-N 		(3R,13Z)-3-hydroxydocosenoyl-CoA
(3R,13Z)-3-hydroxydocosenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}