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CHEBI:220127 - A-54145 A1

ChEBI IDCHEBI:220127
ChEBI NameA-54145 A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC72H109N17O27
Net Charge0
Average Mass1644.756
Monoisotopic Mass1643.76788
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](OC)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)[C@@H](O)C(N)=O
InChIInChI=1S/C72H109N17O27/c1-8-10-11-12-13-14-15-23-48(91)79-44(29-38-32-76-40-21-17-16-20-39(38)40)65(106)82-43(25-27-52(96)97)64(105)87-56(58(100)60(75)101)69(110)86-55-37(5)116-72(114)54(35(3)9-2)85-63(104)42(24-26-51(94)95)83-66(107)45(30-47(74)90)80-49(92)33-77-68(109)57(59(115-7)71(112)113)88-62(103)41(22-18-19-28-73)81-67(108)46(31-53(98)99)84-61(102)36(4)78-50(93)34-89(6)70(55)111/h16-17,20-21,32,35-37,41-46,54-59,76,100H,8-15,18-19,22-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,101)(H,77,109)(H,78,93)(H,79,91)(H,80,92)(H,81,108)(H,82,106)(H,83,107)(H,84,102)(H,85,104)(H,86,110)(H,87,105)(H,88,103)(H,94,95)(H,96,97)(H,98,99)(H,112,113)/t35-,36-,37+,41+,42-,43+,44-,45+,46-,54-,55-,56-,57-,58+,59+/m0/s1
InChIKeyFHVNZVVZQZCWNH-VLTLAPJDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces fradiae (ncbitaxon:1906) - PubMed (2380107)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
A-54145 A1 (CHEBI:220127) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
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