precorrin-4 (CHEBI:16430)

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CHEBI:16430 - precorrin-4

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ChEBI ID	CHEBI:16430
ChEBI Name	precorrin-4
Stars
Definition	The intermediate in the biosynthesis of vitamin B₁₂ from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1.
Secondary ChEBI IDs	CHEBI:8373, CHEBI:14869, CHEBI:14873, CHEBI:26223
Last Modified	29 September 2009
Downloads	Molfile

Formula	C44H52N4O17
Net Charge	0
Average Mass	908.911
Monoisotopic Mass	908.33275
SMILES	CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)Cc3nc(c(CCC(=O)O)c3CC(=O)O)CC3=NC1=C(CC(=O)O)[C@@]3(C)CCC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
InChI	InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1
InChIKey	IOBDBIPWYQGVMM-VLMJWMIZSA-N

Roles Classification

Biological Role:

cofactor An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).

ChEBI Ontology

Outgoing Relation(s)
	precorrin-4 (CHEBI:16430) is a precorrin (CHEBI:26228)
	precorrin-4 (CHEBI:16430) is conjugate acid of precorrin-4(8−) (CHEBI:57769)
Incoming Relation(s)
	cobalt-precorrin-4 (CHEBI:3792) has functional parent precorrin-4 (CHEBI:16430)
	precorrin-4(8−) (CHEBI:57769) is conjugate base of precorrin-4 (CHEBI:16430)

IUPAC Name
3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid

Synonyms	Source
Precorrin 4	KEGG COMPOUND
3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid	ChEBI

Manual Xrefs	Databases
C06407	KEGG COMPOUND

Registry Numbers	Sources
Beilstein:7070412	Beilstein