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CHEBI:220120 - A-54145 A

ChEBI IDCHEBI:220120
ChEBI NameA-54145 A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC72H109N17O27
Net Charge0
Average Mass1644.756
Monoisotopic Mass1643.76788
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)CCCCCCC(C)C)[C@@H](O)C(N)=O)[C@@H](C)OC1=O
InChIInChI=1S/C72H109N17O27/c1-9-35(4)54-72(114)116-37(6)55(86-69(110)56(58(100)60(75)101)87-64(105)43(24-26-52(96)97)82-65(106)44(28-38-31-76-40-20-15-14-19-39(38)40)79-48(91)22-13-11-10-12-18-34(2)3)70(111)89(7)33-50(93)78-36(5)61(102)84-46(30-53(98)99)67(108)81-41(21-16-17-27-73)62(103)88-57(59(115-8)71(112)113)68(109)77-32-49(92)80-45(29-47(74)90)66(107)83-42(63(104)85-54)23-25-51(94)95/h14-15,19-20,31,34-37,41-46,54-59,76,100H,9-13,16-18,21-30,32-33,73H2,1-8H3,(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
InChIKeySSLAXQGCYJCORX-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 A (CHEBI:220120) 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)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
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