CHEBI:198536 - Lyngbyastatin 7

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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 Lyngbyastatin 7
ChEBI ID CHEBI:198536
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H66N8O12
Net Charge 0
Average Mass 947.100
Monoisotopic Mass 946.48002
InChI InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+/m1/s1
InChIKey DZIGKKCSWPSVIO-SWEGFNRNSA-N
SMILES O=C/1N[C@@H]2C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(O[C@@H]([C@@H](C(N\C1=C/C)=O)NC(=O)[C@@H](NC(=O)CCCCC)CCC(=O)N)C)=O)C(C)C)CC3=CC=C(O)C=C3)C)CC4=CC=CC=C4)[C@H](O)CC2
Metabolite of Species Details
Lyngbya (NCBI:txid28073) 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 Lyngbyastatin 7 (CHEBI:198536) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
Manual Xref Database
23310527 ChemSpider
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