Puwainaphycin C (CHEBI:222100)

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CHEBI:222100 - Puwainaphycin C

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ChEBI ID	CHEBI:222100
ChEBI Name	Puwainaphycin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C56H95ClN12O16
Net Charge	0
Average Mass	1227.897
Monoisotopic Mass	1226.66775
SMILES	C/C=C1/NC(=O)C(C(C)C)NC(=O)C(O)C(C(C)CCCCCCCCCC(Cl)CC)NC(=O)C2CCCN2C(=O)C(CC(N)=O)N(C)C(=O)C(C(C)OC)NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC1=O
InChI	InChI=1S/C56H95ClN12O16/c1-11-34(57)22-19-17-15-13-14-16-18-21-30(5)43-47(75)54(82)64-42(29(3)4)51(79)61-35(12-2)49(77)66-45(32(7)71)53(81)67-44(31(6)70)52(80)62-36(24-25-39(58)72)48(76)60-28-41(74)63-46(33(8)85-10)56(84)68(9)38(27-40(59)73)55(83)69-26-20-23-37(69)50(78)65-43/h12,29-34,36-38,42-47,70-71,75H,11,13-28H2,1-10H3,(H2,58,72)(H2,59,73)(H,60,76)(H,61,79)(H,62,80)(H,63,74)(H,64,82)(H,65,78)(H,66,77)(H,67,81)/b35-12+
InChIKey	LLZGZWBVBWCMRA-RHQFVSDJSA-N

Species of Metabolite	Component	Source	Comments
Anabaenaspecies (ncbitaxon:1167)	-	DOI (10.1021/ja00198a021)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Puwainaphycin C (CHEBI:222100) is a oligopeptide (CHEBI:25676)

IUPAC Name
3-[(21E)-3-(2-amino-2-oxoethyl)-28-(12-chlorotetradecan-2-yl)-21-ethylidene-27-hydroxy-15,18-bis(1-hydroxyethyl)-6-(1-methoxyethyl)-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide

Manual Xrefs	Databases
10471699	ChemSpider