CHEBI:200998 - Lyngbyastatin 5

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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 5
ChEBI ID CHEBI:200998
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H68N8O15
Net Charge 0
Average Mass 1057.168
Monoisotopic Mass 1056.48041
InChI InChI=1S/C53H68N8O15/c1-7-36-46(68)57-38-23-24-42(66)61(51(38)73)40(26-32-11-9-8-10-12-32)52(74)60(6)39(25-33-15-20-35(64)21-16-33)48(70)58-43(28(2)3)53(75)76-30(5)44(50(72)55-36)59-47(69)37(22-17-31-13-18-34(63)19-14-31)56-45(67)29(4)54-49(71)41(65)27-62/h7-16,18-21,28-30,37-44,62-66H,17,22-27H2,1-6H3,(H,54,71)(H,55,72)(H,56,67)(H,57,68)(H,58,70)(H,59,69)/b36-7-/t29-,30+,37-,38-,39-,40-,41+,42+,43-,44-/m0/s1
InChIKey KKTKZTTVMLKFOE-RNXFLSOQSA-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)[C@@H](NC(=O)[C@H](O)CO)C)CCC3=CC=C(O)C=C3)C)=O)C(C)C)CC4=CC=C(O)C=C4)C)CC5=CC=CC=C5)[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 5 (CHEBI:200998) 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-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]propanoyl]amino]-4-(4-hydroxyphenyl)butanamide
Manual Xref Database
23310525 ChemSpider
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