CHEBI:208375 - Seongsanamide C

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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 Seongsanamide C
ChEBI ID CHEBI:208375
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H78N8O12
Net Charge 0
Average Mass 1019.251
Monoisotopic Mass 1018.57392
InChI InChI=1S/C53H78N8O12/c1-12-14-43(63)55-36(21-27(3)4)47(65)54-31(10)46(64)56-39-24-33-15-18-35(19-16-33)73-42-26-34(17-20-41(42)62)25-40-53(71)72-32(11)45(61-50(39)68)52(70)58-37(22-28(5)6)48(66)57-38(23-29(7)8)49(67)60-44(30(9)13-2)51(69)59-40/h15-20,26-32,36-40,44-45,62H,12-14,21-25H2,1-11H3,(H,54,65)(H,55,63)(H,56,64)(H,57,66)(H,58,70)(H,59,69)(H,60,67)(H,61,68)/t30-,31+,32+,36-,37+,38-,39+,40-,44-,45-/m0/s1
InChIKey KBKMUXNIVWGYJS-LAVOEFAISA-N
SMILES O=C1N[C@@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(O[C@@H]2C)=O)CC3=CC(OC4=CC=C(C[C@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCC)CC(C)C)C)C=C4)=C(O)C=C3)=O)[C@H](CC)C)CC(C)C)CC(C)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 Seongsanamide C (CHEBI:208375) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-(butanoylamino)-N-[(2R)-1-[[(1S,14R,17S,20R,23S,26S,31R)-26-[(2S)-butan-2-yl]-6-hydroxy-31-methyl-20,23-bis(2-methylpropyl)-15,18,21,24,27,29-hexaoxo-8,30-dioxa-16,19,22,25,28-pentazatetracyclo[15.11.3.29,12.13,7]tetratriaconta-3(34),4,6,9(33),10,12(32)-hexaen-14-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
Manual Xref Database
71048712 ChemSpider
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