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CHEBI:213230 - Puwainaphycin G

ChEBI IDCHEBI:213230
ChEBI NamePuwainaphycin G
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H89N13O15
Net Charge0
Average Mass1160.382
Monoisotopic Mass1159.66011
SMILESC/C=C1/NC(=O)[C@H](CCC(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/C54H89N13O15/c1-10-13-14-15-16-17-18-19-21-29(6)42-44(72)52(80)63-41(28(4)5)51(79)60-33(12-3)46(74)61-34(23-24-38(55)69)48(76)59-32(11-2)47(75)62-35(26-39(56)70)49(77)58-30(7)45(73)65-43(31(8)68)54(82)66(9)37(27-40(57)71)53(81)67-25-20-22-36(67)50(78)64-42/h11-12,28-31,34-37,41-44,68,72H,10,13-27H2,1-9H3,(H2,55,69)(H2,56,70)(H2,57,71)(H,58,77)(H,59,76)(H,60,79)(H,61,74)(H,62,75)(H,63,80)(H,64,78)(H,65,73)/b32-11+,33-12+/t29?,30-,31-,34-,35-,36-,37-,41-,42?,43+,44?/m0/s1
InChIKeyAHLZFNFPKBUJRB-BJLHTMEBSA-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 G (CHEBI:213230) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,6R,9S,12S,15E,18S,21E,24S,31S)-3,12-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-18-yl]propanamide