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CHEBI:198303 - Micropeptin SD1002

ChEBI IDCHEBI:198303
ChEBI NameMicropeptin SD1002
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H70N8O13
Net Charge0
Average Mass1003.164
Monoisotopic Mass1002.50623
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2cnc3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C51H70N8O13/c1-8-10-11-16-39(61)53-37(25-41(63)64)46(66)57-43-29(6)72-51(71)42(27(3)4)56-47(67)38(24-31-26-52-34-15-13-12-14-33(31)34)58(7)50(70)44(28(5)9-2)59-40(62)22-21-35(49(59)69)54-45(65)36(55-48(43)68)23-30-17-19-32(60)20-18-30/h12-15,17-20,26-29,35-38,40,42-44,52,60,62H,8-11,16,21-25H2,1-7H3,(H,53,61)(H,54,65)(H,55,68)(H,56,67)(H,57,66)(H,63,64)/t28-,29+,35-,36?,37-,38-,40+,42-,43-,44-/m0/s1
InChIKeyAWYLSHUAIRJXQH-SBGJJPBUSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/s0040-4020(01)00141-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin SD1002 (CHEBI:198303) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(2S,5S,8S,11R,12S,18S,21R)-2-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-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
Manual XrefsDatabases
78436341ChemSpider