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CHEBI:212618 - Puwainaphycin A

ChEBI IDCHEBI:212618
ChEBI NamePuwainaphycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H98N12O17
Net Charge0
Average Mass1235.489
Monoisotopic Mass1234.71729
SMILESC/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCCCC(=O)CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)OC)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C58H98N12O17/c1-11-13-23-36(73)24-20-18-16-14-15-17-19-22-32(5)45-49(77)56(84)65-44(31(3)4)53(81)62-37(12-2)51(79)67-47(34(7)72)55(83)68-46(33(6)71)54(82)63-38(26-27-41(59)74)50(78)61-30-43(76)64-48(35(8)87-10)58(86)69(9)40(29-42(60)75)57(85)70-28-21-25-39(70)52(80)66-45/h12,31-35,38-40,44-49,71-72,77H,11,13-30H2,1-10H3,(H2,59,74)(H2,60,75)(H,61,78)(H,62,81)(H,63,82)(H,64,76)(H,65,84)(H,66,80)(H,67,79)(H,68,83)/b37-12+/t32-,33-,34-,35?,38-,39-,40-,44-,45+,46-,47-,48-,49+/m0/s1
InChIKeyVBYYGSMHUKZIND-MKZFFVBUSA-N
Species of MetaboliteComponentSourceComments
Anabaena (ncbitaxon:1163) - DOI (10.1016/s0040-4020(01)92264-1)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Puwainaphycin A (CHEBI:212618) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1S)-1-hydroxyethyl]-6-(1-methoxyethyl)-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-12-oxohexadecan-2-yl]-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide