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precorrin-6B

MNXM1497 is deprecated and here replaced by MNXM729283
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM729283 Image of MNXM729283
referencechebi:58532
formulaC44H50N4O16
global charge-6
mol weight890.896
InChIKeyNWRSYSRVTYBWJV-WFECKALKSA-H
InChIInChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1
SMILESC[C@@]1(CC(=O)[O-])C2=NC(=C1CCC(=O)[O-])C[C@]1(C)[NH2+]/C(=C\C3=N[C@H]([C@H](CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@]3(C)[NH2+]/C(=C\2)[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 Image of MNXM729283
SMILES (mnx)[CH3:1][C@@:40]1([CH2:13][CH2:12][C:34](=[O:55])[OH:56])[C@@H:25]([CH2:15][C:36](=[O:59])[OH:60])[C@@H:39]2[C@@:44]3([CH3:5])[C@@:42]([CH3:3])([CH2:20][C:38](=[O:63])[OH:64])[C@H:23]([CH2:8][CH2:11][C:33](=[O:53])[OH:54])/[C:27](=[CH:17]/[C:30]4=[N:45][C:28](=[C:22]([CH2:7][CH2:10][C:32](=[O:51])[OH:52])[C@:41]4([CH3:2])[CH2:19][C:37](=[O:61])[OH:62])[CH2:18][C@@:43]4([CH3:4])[C:24]([CH2:14][C:35](=[O:57])[OH:58])=[C:21]([CH2:6][CH2:9][C:31](=[O:49])[OH:50])/[C:26](=[CH:16]/[C:29]1=[N:46]2)[NH:47]4)[NH:48]3
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58532
chebi:58532
NWRSYSRVTYBWJV-WFECKALKSA-H 		precorrin-6B
precorrin-6Y(6-)

bigg.metabolite:codhpre6
biggM:codhpre6 		Cobalt-dihydro-precorrin 6

bigg.metabolite:pre6b
biggM:pre6b
NWRSYSRVTYBWJV-WFECKALKSA-H 		Precorrin 6B

seed.compound:cpd03760
seedM:cpd03760
NWRSYSRVTYBWJV-WFECKALKSA-H 		Precorrin 6B
Precorrin 6Y
pre6b
precorrin-6B
precorrin-6y

kegg.compound:C06319
keggC:C06319
NWRSYSRVTYBWJV-WFECKALKSA-N 		Precorrin 6Y
Precorrin 6B

metacyc.compound:CPD-679
metacycM:CPD-679
NWRSYSRVTYBWJV-WFECKALKSA-H 		precorrin-6B
precorrin-6y

CHEBI:27858
chebi:27858
NWRSYSRVTYBWJV-WFECKALKSA-N 		precorrin-6Y
3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid
3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Precorrin 6B
Precorrin 6Y

chebi:14876
chebi:26226
chebi:8376
biggM:M_codhpre6
biggM:M_pre6b
keggC:M_C06319
seedM:M_cpd03760 		secondary/obsolete/fantasy identifier