CHEBI:203376 - CB-182130

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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 CB-182130
ChEBI ID CHEBI:203376
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C72H108N16O27
Net Charge 0
Average Mass 1629.741
Monoisotopic Mass 1628.75698
InChI InChI=1S/C72H108N16O27/c1-8-35(3)18-12-10-11-13-22-50(90)78-45(28-39-32-75-41-20-15-14-19-40(39)41)66(107)81-44(24-26-54(95)96)65(106)87-59(60(101)71(112)113)69(110)86-58-38(6)115-72(114)57(36(4)9-2)85-64(105)43(23-25-53(93)94)82-67(108)46(29-49(74)89)79-51(91)33-76-62(103)47(30-55(97)98)84-63(104)42(21-16-17-27-73)80-68(109)48(31-56(99)100)83-61(102)37(5)77-52(92)34-88(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,75,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,89)(H,76,103)(H,77,92)(H,78,90)(H,79,91)(H,80,109)(H,81,107)(H,82,108)(H,83,102)(H,84,104)(H,85,105)(H,86,110)(H,87,106)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t35?,36?,37-,38+,42+,43?,44+,45-,46+,47-,48-,57-,58-,59-,60?/m0/s1
InChIKey QQFZPBYCPGSPQM-QFDKOERDSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCC(CC)C)CC=2C3=C(C=CC=C3)NC2)CCC(=O)O)C(O)C(=O)O)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(NC(C(N[C@H]1C(CC)C)=O)CCC(=O)O)=O)CC(=O)N)=O)=O)CC(=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 CB-182130 (CHEBI:203376) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4R)-5-[[(2S)-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(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-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
Manual Xref Database
78445395 ChemSpider
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