EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:214212 - [Dha7]MC-HphR

ChEBI IDCHEBI:214212
ChEBI Name[Dha7]MC-HphR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H72N10O12
Net Charge0
Average Mass1029.206
Monoisotopic Mass1028.53312
SMILESC=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C52H72N10O12/c1-29(27-30(2)41(74-7)28-36-17-12-9-13-18-36)20-22-37-31(3)44(64)61-40(50(70)71)24-25-42(63)56-33(5)46(66)57-34(6)47(67)60-39(23-21-35-15-10-8-11-16-35)49(69)62-43(51(72)73)32(4)45(65)59-38(48(68)58-37)19-14-26-55-52(53)54/h8-13,15-18,20,22,27,30-32,34,37-41,43H,5,14,19,21,23-26,28H2,1-4,6-7H3,(H,56,63)(H,57,66)(H,58,68)(H,59,65)(H,60,67)(H,61,64)(H,62,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,29-27+/t30-,31-,32-,34+,37-,38-,39-,40+,41-,43+/m0/s1
InChIKeyDCAGLOYSRZSAJK-ZIHFDJJESA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies 66 (ncbitaxon:46232) - DOI (10.1021/tx00029a011)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Dha7]MC-HphR (CHEBI:214212) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-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