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(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA

MNXM145822 is deprecated and here replaced by MNXM1103977
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1103977 Image of MNXM1103977
referencechebi:76416
formulaC43H64N7O17P3S
global charge-4
mol weight1076.006
InChIKeyXSIBQUOFLNIVEK-XPBIURITSA-J
InChIInChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/C=C/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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM1103977
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16]/[CH:17]=[CH:18]\[CH2:19][CH2:20][CH2:21]/[CH:22]=[CH:23]/[C:34](=[O:52])[S:71][CH2:27][CH2:26][N:45]=[C:33]([CH2:24][CH2:25][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:29][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:28][C@@H:32]1[C@@H:37]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:36]([OH:53])[C@H:42]([N:50]2[CH:31]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:30][N:48]=[C:40]32)[O:65]1)[OH:54])[OH:55])[OH:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76416
chebi:76416
XSIBQUOFLNIVEK-XPBIURITSA-J 		(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA
(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)
(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-coenzyme A(4-)
2trans,7cis,10cis,13cis,16cis-docosapentaenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

metacyc.compound:CPD-17368
metacycM:CPD-17368
seed.compound:cpd32008
seedM:cpd32008
XSIBQUOFLNIVEK-XPBIURITSA-J 		(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl-CoA
(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA
trans-adre-2-enoyl-CoA

SLM:000389613
slm:000389613
XSIBQUOFLNIVEK-XPBIURITSA-J 		(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA

CHEBI:76542
chebi:76542
XSIBQUOFLNIVEK-XPBIURITSA-N 		(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA
(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

bigg.metabolite:2docopencoa
biggM:2docopencoa
XSIBQUOFLNIVEK-XPBIURITSA-J 		2,7,10,13,16-Docosapentenoyl Coenzyme A

bigg.metabolite:CE4835
biggM:CE4835
vmhM:CE4835
vmhmetabolite:CE4835
XSIBQUOFLNIVEK-XPBIURITSA-J 		2E,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA

biggM:M_2docopencoa
biggM:M_CE4835
seedM:M_cpd32008
vmhM:M_CE4835 		secondary/obsolete/fantasy identifier