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CHEBI:220689 - [D-Asp3]MC-HphR

ChEBI IDCHEBI:220689
ChEBI Name[D-Asp3]MC-HphR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H72N10O12
Net Charge0
Average Mass1029.206
Monoisotopic Mass1028.53312
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C52H72N10O12/c1-30(27-31(2)42(74-7)28-36-17-12-9-13-18-36)20-22-37-32(3)45(65)60-40(50(70)71)24-25-44(64)62(6)34(5)47(67)56-33(4)46(66)59-39(23-21-35-15-10-8-11-16-35)49(69)61-41(51(72)73)29-43(63)57-38(48(68)58-37)19-14-26-55-52(53)54/h8-13,15-18,20,22,27,31-33,37-42H,5,14,19,21,23-26,28-29H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,30-27+/t31-,32-,33+,37-,38-,39-,40+,41+,42-/m0/s1
InChIKeySNSOAISNMANBOH-PAAISOOGSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (15322739)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Asp3]MC-HphR (CHEBI:220689) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid