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CoA-disulfide

MNXM2360 is deprecated and here replaced by MNXM1108046
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1108046 Image of MNXM1108046
referencechebi:62209
formulaC42H62N14O32P6S2
global charge-8
mol weight1525.002
InChIKeyYAISMNQCMHVVLO-ODFVJXNFSA-F
InChIInChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=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/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1 Image of MNXM1108046
SMILES (mnx)[CH3:1][C:41]([CH3:2])([CH2:15][O:81][P:93]([OH:75])(=[O:76])[O:87][P:91]([OH:71])(=[O:72])[O:79][CH2:13][C@@H:21]1[C@@H:29]([O:85][P:89]([OH:65])([OH:66])=[O:67])[C@@H:27]([OH:59])[C@H:39]([N:55]2[CH:19]=[N:53][C:25]3=[C:33]([NH2:43])[N:49]=[CH:17][N:51]=[C:35]32)[O:83]1)[C@H:31]([C:37](=[N:47][CH2:7][CH2:5][C:23](=[N:45][CH2:9][CH2:11][S:95][S:96][CH2:12][CH2:10][N:46]=[C:24]([CH2:6][CH2:8][N:48]=[C:38]([C@@H:32]([C:42]([CH3:3])([CH3:4])[CH2:16][O:82][P:94]([OH:77])(=[O:78])[O:88][P:92]([OH:73])(=[O:74])[O:80][CH2:14][C@@H:22]1[C@@H:30]([O:86][P:90]([OH:68])([OH:69])=[O:70])[C@@H:28]([OH:60])[C@H:40]([N:56]2[CH:20]=[N:54][C:26]3=[C:34]([NH2:44])[N:50]=[CH:18][N:52]=[C:36]32)[O:84]1)[OH:62])[OH:64])[OH:58])[OH:57])[OH:63])[OH:61]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62209
chebi:62209
YAISMNQCMHVVLO-ODFVJXNFSA-F 		CoA-disulfide
CoA disulfide(8-)
CoA-disulfide octaanion
CoA-disulfide(8-)
coenzyme A disulfide
coenzyme A disulfide octaanion
coenzyme A disulfide(8-)

metacyc.compound:CPD-317
metacycM:CPD-317
seed.compound:cpd01378
seedM:cpd01378
kegg.compound:C02015
keggC:C02015
YAISMNQCMHVVLO-DZZFYMDTSA-N
YAISMNQCMHVVLO-ODFVJXNFSA-F 		CoA-disulfide

CHEBI:16161
chebi:16161
YAISMNQCMHVVLO-ODFVJXNFSA-N 		CoA-disulfide
(CoA)2
CoA disulfide
Coenzyme A disulfide

sabiork.compound:5943
sabiorkM:5943
YAISMNQCMHVVLO-ODFVJXNFSA-F 		CoA-disulfide
CoASSCoA

chebi:13296
chebi:20880
chebi:3772
keggC:M_C02015
seedM:M_cpd01378 		secondary/obsolete/fantasy identifier