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aquacob(III)alamin

Properties

Image

Occurences in reactions

MNX_ID

MNXM1106042

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

formula

C₆₂H₉₀CoN₁₃O₁₅P

charge

mass

1346.57434

reference

chebi:15852

InChIKey

YOZNUFWCRFCGIH-WZHZPDAFSA-L

InChI

InChI=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

SMILES

CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@@H]8[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)n6c[n+](c9cc(C)c(C)cc96)[Co-3]753([OH2+])[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]83C)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:15852 chebi:15852	aquacob(III)alamin Aquacob(III)alamin Aquacobalamin Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide H2OCbl aquacobalamin vitamin B-12a
sabiork.compound:5351 sabiorkM:5351	Aquacob(III)alamin Aquacobalamin
hmdb:HMDB0002308	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	Hydroxycobalamin Hydroxycob(lll)alamin
metacyc.compound:AQUACOBIIIALAMIN metacycM:AQUACOBIIIALAMIN	aquacobalamin B12b Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide aquacob(III)alamin
CHEBI:27786 chebi:27786	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