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CHEBI:221631 - Cyanopeptolin 1007

ChEBI IDCHEBI:221631
ChEBI NameCyanopeptolin 1007
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H70N10O13
Net Charge0
Average Mass1007.156
Monoisotopic Mass1006.51238
SMILESCCCCCC(=O)NC(CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C49H70N10O13/c1-6-7-9-16-37(61)53-34(26-39(63)64)43(66)57-41-28(4)72-48(71)40(27(2)3)56-44(67)35(24-30-17-19-31(60)20-18-30)58(5)47(70)36(25-29-13-10-8-11-14-29)59-38(62)22-21-33(46(59)69)55-42(65)32(54-45(41)68)15-12-23-52-49(50)51/h8,10-11,13-14,17-20,27-28,32-36,38,40-41,60,62H,6-7,9,12,15-16,21-26H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t28-,32-,33-,34?,35-,36-,38+,40-,41-/m0/s1
InChIKeyNXYIQBUCMJLPLM-YSSHBZHUSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (15184565)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyanopeptolin 1007 (CHEBI:221631) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid