CHEBI:220141 - A-54145 B1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name A-54145 B1
ChEBI ID CHEBI:220141
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C73H111N17O27
Net Charge 0
Average Mass 1658.783
Monoisotopic Mass 1657.78353
InChI InChI=1S/C73H111N17O27/c1-10-35(4)55-73(115)117-38(7)56(87-70(111)57(59(101)61(76)102)88-64(105)43(24-25-51(95)96)83-65(106)44(28-39-31-77-41-21-16-15-20-40(39)41)80-48(92)23-14-12-11-13-19-34(2)3)71(112)90(8)33-50(94)79-37(6)62(103)84-46(30-53(99)100)66(107)82-42(22-17-18-26-74)63(104)89-58(60(116-9)72(113)114)68(109)78-32-49(93)81-45(29-47(75)91)67(108)85-54(69(110)86-55)36(5)27-52(97)98/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,108)(H,86,110)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36+,37-,38+,42+,43+,44-,45+,46-,54-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKey CBNVAXBNVYSAHR-KRNKDTLPSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCC(C)C)CC=2C3=C(C=CC=C3)NC2)CCC(=O)O)[C@@H](O)C(=O)N)C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N[C@H]1[C@H](CC)C)=O)[C@@H](CC(=O)O)C)=O)CC(=O)N)=O)=O)[C@@H](OC)C(=O)O)=O)CC(=O)O)C)C)C
Metabolite of Species Details
Streptomyces fradiae (NCBI:txid1906) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing A-54145 B1 (CHEBI:220141) 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]-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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
Manual Xref Database
78438725 ChemSpider
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