Cepacidine A1 (CHEBI:215118)

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CHEBI:215118 - Cepacidine A1

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ChEBI ID	CHEBI:215118
ChEBI Name	Cepacidine A1
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C52H85N11O22
Net Charge	0
Average Mass	1216.307
Monoisotopic Mass	1215.58706
SMILES	CCCCCCCCCC(N)CC(O)CC(CC1CC(=O)NC(CO)C(=O)NC(C(O)c2ccc(O)cc2)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NCCC(N)C(=O)NC(C(O)C(N)=O)C(=O)N1)OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-26(53)16-29(67)19-30(85-52-44(76)42(74)35(68)24-84-52)17-27-18-36(69)59-34(23-65)49(81)63-39(41(73)25-10-12-28(66)13-11-25)51(83)60-32(20-38(71)72)48(80)61-33(22-64)47(79)57-21-37(70)56-15-14-31(54)46(78)62-40(50(82)58-27)43(75)45(55)77/h10-13,26-27,29-35,39-44,52,64-68,73-76H,2-9,14-24,53-54H2,1H3,(H2,55,77)(H,56,70)(H,57,79)(H,58,82)(H,59,69)(H,60,83)(H,61,80)(H,62,78)(H,63,81)(H,71,72)/t26?,27?,29?,30?,31?,32?,33?,34?,35-,39?,40?,41?,42+,43?,44-,52?/m1/s1
InChIKey	AHNDNUVPXFPPIH-CWXOAVQGSA-N

Species of Metabolite	Component	Source	Comments
Pseudomonas (ncbitaxon:286)	-	PubMed (7531193)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Cepacidine A1 (CHEBI:215118) is a peptide (CHEBI:16670)

IUPAC Name
2-[25-amino-22-(2-amino-1-hydroxy-2-oxoethyl)-19-[6-amino-4-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-12-[hydroxy-(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octazacycloheptacos-9-yl]acetic acid

Manual Xrefs	Databases
8095656	ChemSpider