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aquacob(III)alamin

PropertiesImage
MNX_IDMNXM1106042 Image of MNXM1106042
referencechebi:15852
formulaC62H90CoN13O15P
global charge1
mol weight1347.385
InChIKeyYOZNUFWCRFCGIH-WZHZPDAFSA-L
InChIInChI=1S/C62H90N13O14P.Co.H2O/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;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
SMILESCC1=C(C)C=C2C(=C1)N1C=[N+]2[Co-3]234([OH2+])N5C6=C(C)C7=[N+]2C(=CC2=[N+]3C(=C(C)C3=[N+]4[C@@](C)([C@H]5[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]4[C@@H](O)[C@@H]1O[C@@H]4CO)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O
MNX internals
InChI (mnx)InChI=1/C62H90N13O14P.Co.H2O/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;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 Image of MNXM1106042
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](=[CH:23][C:42]7=[N:72][C:50](=[C:32]([CH3:4])[C:54]3=[N:73]4)[C@@H:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:78])[C:58]7([CH3:6])[CH3:7])[C@@H:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:77])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:81])[NH:74]5)[OH:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)=[CH:28][NH:70]2.[Co+3:91].[OH2:92]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:15852
chebi:15852
YOZNUFWCRFCGIH-WZHZPDAFSA-L 		aquacob(III)alamin
Aquacob(III)alamin
Aquacobalamin
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide
H2OCbl
aquacobalamin
vitamin B-12a

sabiork.compound:5351
sabiorkM:5351
YOZNUFWCRFCGIH-WZHZPDAFSA-L 		Aquacob(III)alamin
Aquacobalamin
hmdb:HMDB0002308
YOZNUFWCRFCGIH-WZHZPDAFSA-K 		Hydroxocobalamin
(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)-1,46-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-triuid-15-olate
Axlon
Ciplamin H
Cobalex
Cobalin H
Cobinamide hydroxide phosphate 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole inner salt
Cobinamide hydroxide phosphate 3'-ester with 5,6-dimethyl-1-alpha-delta-ribofuranosylbenzimidazole inner salt
Codroxomin
Docclan
Docelan
Docevita
Droxomin
Ducobee hy
Duradoce
Duralta-12
Hydrocobalamin
Hydrogrisevit
Hydrovit
Hydroxo-cobalamin
Hydroxocobalamine
Hydroxomin
Hydroxycobalamin
OH-CBL
Vitamin b-12b
a-(5,6-Dimethylbenzimidazolyl)hydroxocobamide
alpha Cobione
alpha-(5,6-Dimethylbenzimidazolyl)hydroxocobamide

sabiork.compound:6197
sabiorkM:6197
YOZNUFWCRFCGIH-WZHZPDAFSA-K 		Hydroxycobalamin
Hydroxycob(lll)alamin

metacyc.compound:AQUACOBIIIALAMIN
metacycM:AQUACOBIIIALAMIN
YOZNUFWCRFCGIH-WZHZPDAFSA-L 		aquacobalamin
B12b
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide
aquacob(III)alamin

CHEBI:27786
chebi:27786
YOZNUFWCRFCGIH-WZHZPDAFSA-K 		hydroxocobalamin
AlphaRedisol
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide
Cyanokit
Hydroxycobalamin
OH-Cbl
hidroxocobalamina
hydroxocobalamine
hydroxocobalaminum
vitamin B-12b

hmdb:HMDB0014345
hmdb:HMDB02308
hmdb:HMDB14345
chebi:13851
chebi:22589
chebi:24652
chebi:2794
chebi:5795
chebi:5803 		secondary/obsolete/fantasy identifier