HYDROXOCOBALAMIN

Details

Stereochemistry	ACHIRAL
Molecular Formula	C62H88N13O14P.Co.HO
Molecular Weight	1346.3551
Optical Activity	UNSPECIFIED
Additional Stereochemistry	Yes
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0
Stereo Comments	Octahedral trans

SHOW SMILES / InChI

SMILES

[OH-].[Co+3].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-]C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)OP([O-])(=O)O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)N7C=NC8=C7C=C(C)C(C)=C8

InChI

InChIKey=YOZNUFWCRFCGIH-WZHZPDAFSA-K

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-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

HIDE SMILES / InChI

Description

Acetic acid (a component of vinagre) is used in medicine for the treatment of otitis externa caused by bacterial infections. The solution containing acetic acid was approved by FDA.

CNS Activity

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
cyanide ions 11	Binding Agent 1,076

Conditions

Condition	Modality	Targets	Highest Phase	Product
Cyanide poisoning 16	Curative		Approved 8,583	CYANOKIT
Otitis externa 20	Curative		Approved 8,583	VOSOL

AUC

Value	Dose	Co-administered	Analyte	Population
4511.6 μM × h	5 g single, intravenous		HYDROXOCOBALAMIN plasma	Homo sapiens

T_1/2

Value	Dose	Co-administered	Analyte	Population
26.2 h	5 g single, intravenous		HYDROXOCOBALAMIN plasma	Homo sapiens

Doses

Doses

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Dose	Population	Adverse events
20 mg 1 times / day multiple, intramuscular	unhealthy, 13 years
20 g single, intravenous Highest studied dose	unhealthy, 26.9 years
5 g single, intravenous Overdose	unhealthy, 3 years
5 g single, intravenous	unhealthy, 62 years
2000 ug 2 times / day multiple, oral	unhealthy, adult

Showing 1 to 5 of 5 entries

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Overview

CYP3A4	CYP2C9	CYP2D6	hERG

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
CYP450 25	CYP450 59	CYP450 32

Drug as perpetrator

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Target	Modality	Activity	Metabolite	Clinical evidence
CYP450 41	inducer 1,966	unlikely
CYP450 41	inhibitor 4,027	unlikely

Showing 1 to 2 of 2 entries

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Drug as victim

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Target	Modality	Activity	Metabolite	Clinical evidence
CYP450 59	substrate 4,014	unlikely

Showing 1 to 1 of 1 entries

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Sourcing

Sourcing

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Vendor/Aggregator	ID	URL
Achemtek	0104-008537	http://www.achemtek.com/13422-51-0
AK Scientific, Inc. (AKSCI)	V1817	http://www.aksci.com/item_detail.php?cat=V1817
Alfa Chemistry	13422-51-0	https://www.alfa-chemistry.com/hydroxocobalamin-cas-13422-51-0-item-290050.htm
Aurora Fine Chemicals LLC	A13.110.814	http://online.aurorafinechemicals.com/info?ID=A13.110.814
BioCyc	CPD0-1256	https://biocyc.org/compound?orgid=META&id=CPD0-1256

Showing 1 to 5 of 19 entries

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PubMed

Show entries

Title	Date	PubMed
Microbiological degradation of diazepam.	1975	1168398
Metabolism of resorcinylic compounds by bacteria. Purification and properties of acetylpyruvate hydrolase from Pseudomonas putida 01.	1975 May 25	236305
Enzymes of vitamin B6 degradation. Purification and properties of 5-pyridoxic-acid oxygenase from Arthrobacter sp.	1986 Nov 15	3771566
Conversion of 4-hydroxyacetophenone into 4-phenyl acetate by a flavin adenine dinucleotide-containing Baeyer-Villiger-type monooxygenase.	2000 Dec	11073896
Exploring infection of wheat and carbohydrate metabolism in Mycosphaerella graminicola transformants with differentially regulated green fluorescent protein expression.	2001 Feb	11204778