MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Vitamin B12r

MNXM814 is deprecated and here replaced by MNXM1104738
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1104738
reference	seedM:cpd00423
formula	C₆₂H₈₇CoN₁₃O₁₄P
global charge	-1
mol weight	1328.362
InChIKey	XHIOQVZCIGODFK-HSZGVAHJSA-K
InChI	InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,35-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H16,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-3/b42-23-;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
SMILES	CC1=C(C)C=C2C(=C1)N1C=[N+]2[C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]3(C)C4=C(C)C5=[N+]6C(=CC7=C(CCC(N)=O)[C@](C)(CC(N)=O)C8=C(C)C9=[N+]%10[C@@](C)([C@@H]([C@@H]3CC(N)=O)N4[Co-3]16%10N78)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@H]2O

MNX internals

InChI (mnx)	InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,35-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H16,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/b42-23-;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
SMILES (mnx)	[CH3:1][C:29]1=[CH:20][C:39]2=[C:40]([CH:21]=[C:30]1[CH3:2])[N+:75]([C@@H:57]1[C@H:52]([OH:84])[C@H:53]([O:89][P:90]([OH:85])(=[O:86])[O:88][C@H:31]([CH3:3])[CH2:26][N:69]=[C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46](=[NH:66])[OH:80])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[OH:82])[C@H:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:79])[C:51](=[C:33]([CH3:5])[C:55]6=[N:71][C:38](=[C:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:77])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:81])/[CH:23]=[C:42]6/[C:58]([CH3:6])([CH3:7])[C@H:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:78])[C:50](=[C:32]([CH3:4])[C:54]3=[N:73]4)[NH:72]6)[NH:74]5)[OH:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)=[CH:28][NH:70]2.[Co+2:91]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	37
in models (compartimentalized)	10

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd00423 seedM:cpd00423 XHIOQVZCIGODFK-HSZGVAHJSA-K	Vitamin B12r B12r Cob(II)alamin cbl cbl2 cob(II) alamin cob(II)alamin vitamin B12 vitamin B12r
bigg.metabolite:cbl2 biggM:cbl2 ASARMUCNOOHMLO-DSRCUDDDSA-L	Cob II alamin
hmdb:HMDB0006316	Cob(II)alamin (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda4,9,19,26,43lambda4,44lambda4,45lambda4-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-1,1-bis(ylium) Co(I)-cobalamine Cob(2)alamin Cobinamide-co(1+) Reduced vitamin b12 Vitamin b12R b12R
sabiork.compound:2084 sabiorkM:2084 kegg.compound:C00541 keggC:C00541 ASARMUCNOOHMLO-DSRCUDDDSA-L ASARMUCNOOHMLO-FSANSEACSA-L	Cob(II)alamin Vitamin B12r
metacyc.compound:CPD-1829 metacycM:CPD-1829 ASARMUCNOOHMLO-DSRCUDDDSA-L	cob(II)alamin B12r cobalamin
reactome:R-ALL-3149479 reactomeM:R-ALL-3149479 reactome:R-ALL-3149564 reactomeM:R-ALL-3149564 CHEBI:16304 chebi:16304 ASARMUCNOOHMLO-DSRCUDDDSA-L	cob(II)alamin Cob(II)alamin Vitamin B12r vitamin B-12r
hmdb:HMDB06316 chebi:14005 chebi:23330 chebi:3786 biggM:M_cbl2 keggC:M_C00541 seedM:M_cpd00423	secondary/obsolete/fantasy identifier