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precorrin-8X

MNXM1589 is deprecated and here replaced by MNXM728587
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM728587 Image of MNXM728587
referencechebi:58581
formulaC45H53N4O14
global charge-7
mol weight873.933
InChIKeyIGCZFSMEIXUSJY-FKUSVXTQSA-G
InChIInChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1
SMILESCC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=N/C(=C(/C)C3=N[C@@](C)([C@@H]4N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 Image of MNXM728587
SMILES (mnx)[CH3:1][CH:21]1[C:36]2=[N:48][C@@:44]([CH3:7])([CH2:18][C:28]3=[N:46]/[C:39](=[C:22](/[CH3:2])[C:37]4=[N:49][C@@:45]([CH3:8])([C@H:40]5[C@H:27]([CH2:17][C:33](=[O:58])[OH:59])[C@@:41]([CH3:4])([CH2:16][CH2:15][C:32](=[O:56])[OH:57])[C:38]1=[N:47]5)[C@@:43]([CH3:6])([CH2:20][C:35](=[O:62])[OH:63])[C@@H:26]4[CH2:11][CH2:14][C:31](=[O:54])[OH:55])[C@@:42]([CH3:5])([CH2:19][C:34](=[O:60])[OH:61])[C@@H:25]3[CH2:10][CH2:13][C:30](=[O:52])[OH:53])[C:23]([CH3:3])=[C:24]2[CH2:9][CH2:12][C:29](=[O:50])[OH:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 7
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58581
chebi:58581
IGCZFSMEIXUSJY-FKUSVXTQSA-G 		precorrin-8X
3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate
precorrin-8X(7-)

bigg.metabolite:copre8
biggM:copre8
DPVDDBUQBNNVPO-WTEINHRPSA-F 		Cobalt-precorrin 8

sabiork.compound:8620
sabiorkM:8620
IGCZFSMEIXUSJY-FKUSVXTQSA-N 		Precorrin 8X
Precorrin 8

kegg.compound:C06408
keggC:C06408
IGCZFSMEIXUSJY-FKUSVXTQSA-N 		Precorrin 8X
Precorrin 8
Precorrin-8X

seed.compound:cpd03835
seedM:cpd03835
IGCZFSMEIXUSJY-FKUSVXTQSA-G 		Precorrin 8
Precorrin 8X
Precorrin-8X
pre8
precorrin-8x

CHEBI:28629
chebi:28629
IGCZFSMEIXUSJY-FKUSVXTQSA-N 		precorrin-8X
(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid
3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Precorrin 8
Precorrin 8X

metacyc.compound:CPD-686
metacycM:CPD-686
IGCZFSMEIXUSJY-FKUSVXTQSA-G 		precorrin-8x

chebi:14877
chebi:26227
chebi:8377
biggM:M_copre8
keggC:M_C06408
seedM:M_cpd03835 		secondary/obsolete/fantasy identifier