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CHEBI:213225 - Puwainaphycin F

ChEBI IDCHEBI:213225
ChEBI NamePuwainaphycin F
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H87N13O15
Net Charge0
Average Mass1146.355
Monoisotopic Mass1145.64446
SMILESC/C=C1/NC(=O)[C@H](CC(N)=O)NC(=O)/C(=C\C)NC(=O)[C@H](C(C)C)NC(=O)C(O)C(C(C)CCCCCCCCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C53H87N13O15/c1-10-13-14-15-16-17-18-19-21-28(6)41-43(71)51(79)62-40(27(4)5)50(78)59-32(12-3)46(74)61-34(25-38(55)69)48(76)58-31(11-2)45(73)60-33(24-37(54)68)47(75)57-29(7)44(72)64-42(30(8)67)53(81)65(9)36(26-39(56)70)52(80)66-23-20-22-35(66)49(77)63-41/h11-12,27-30,33-36,40-43,67,71H,10,13-26H2,1-9H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,57,75)(H,58,76)(H,59,78)(H,60,73)(H,61,74)(H,62,79)(H,63,77)(H,64,72)/b31-11+,32-12+/t28?,29-,30-,33-,34-,35-,36-,40-,41?,42+,43?/m0/s1
InChIKeyOGEPEQGQPSWALS-BMIHFYDPSA-N
Species of MetaboliteComponentSourceComments
Cylindrospermopsis (ncbitaxon:77021) - PubMed (22551534)
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 F (CHEBI:213225) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
2-[(3S,6R,9S,12S,15E,18S,21E,24S,31S)-3,18-bis(2-amino-2-oxoethyl)-28-dodecan-2-yl-15,21-di(ethylidene)-27-hydroxy-6-[(1S)-1-hydroxyethyl]-4,9-dimethyl-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]acetamide