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Cbl

PropertiesImage
MNX_IDMNXM1104756 Image of MNXM1104756
referenceseedM:cpd00635
formulaC62H87CoN13O14P
global charge-2
mol weight1328.362
InChIKeyQANKJVJIINUQFB-HSZGVAHJSA-K
InChIInChI=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;+1/p-3/b42-23-;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
SMILESCC1=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-4]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;+1/b42-23-;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 Image of MNXM1104756
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+:91]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)25
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

seed.compound:cpd00635
seedM:cpd00635
QANKJVJIINUQFB-HSZGVAHJSA-K 		Cbl
B12
B12s
Cob(I)alamin
Vitamin B12s
cbl1
cob(I)alamin
cobalamin
vitamin B12
vitamin B12s

bigg.metabolite:cbl1
biggM:cbl1
OMAOKVYASDIYQG-DSRCUDDDSA-L 		Cob(I)alamin
hmdb:HMDB0003429
OMAOKVYASDIYQG-DSRCUDDDSA-M 		Cob(I)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-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-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-2,43,44,45-tetrakis(ylium)-1,1,1,1-tetrauide
Cyanocobalamin
Hydrido-cobalamin
Hydridocobalamin
Vitamin b-12S
Vitamin b12S

sabiork.compound:5278
sabiorkM:5278
kegg.compound:C00853
keggC:C00853
OMAOKVYASDIYQG-DSRCUDDDSA-M
OMAOKVYASDIYQG-FSANSEACSA-M 		Cob(I)alamin
Cbl
Vitamin B12s

metacyc.compound:COB-I-ALAMIN
metacycM:COB-I-ALAMIN
OMAOKVYASDIYQG-DSRCUDDDSA-L 		cob(I)alamin
B12s
cobalamin

CHEBI:15982
chebi:15982
OMAOKVYASDIYQG-DSRCUDDDSA-M 		cob(I)alamin
Cob(I)alamin
Vitamin B12s
vitamin B-12s

reactome:R-ALL-3149496
reactomeM:R-ALL-3149496
reactome:R-ALL-3159260
reactomeM:R-ALL-3159260
CHEBI:60488
chebi:60488
OMAOKVYASDIYQG-DSRCUDDDSA-L 		cob(I)alamin
cob(I)alamin(1-)

hmdb:HMDB0006470
hmdb:HMDB03429
hmdb:HMDB06470
chebi:14004
chebi:23328
chebi:3784
biggM:M_cbl1
keggC:M_C00853
seedM:M_cpd00635 		secondary/obsolete/fantasy identifier