CHEBI:202774 - Pteratide II

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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 Pteratide II
ChEBI ID CHEBI:202774
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H80N8O10
Net Charge 0
Average Mass 1001.280
Monoisotopic Mass 1000.59974
InChI InChI=1S/C54H80N8O10/c1-16-34(7)45-53(70)60(14)44(32(4)5)54(71)72-37(10)43(56-47(64)39-25-21-18-22-26-39)52(69)59(13)41(27-31(2)3)50(67)58(12)36(9)48(65)62-30-33(6)28-42(62)51(68)57(11)35(8)46(63)55-40(49(66)61(45)15)29-38-23-19-17-20-24-38/h17-26,31-37,40-45H,16,27-30H2,1-15H3,(H,55,63)(H,56,64)/t33-,34+,35+,36+,37-,40+,41+,42+,43+,44+,45+/m1/s1
InChIKey FWWOFNCROANNII-QVDBIAKNSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C2=CC=CC=C2)C(=O)N([C@H](C(=O)N([C@H](C(=O)N3[C@@H](C[C@H](C3)C)C(N([C@H](C(N[C@H](C(N([C@H](C(N([C@H]1C(C)C)C)=O)[C@H](CC)C)C)=O)CC4=CC=CC=C4)=O)C)C)=O)C)C)CC(C)C)C)C
Metabolite of Species Details
Pterulaspecies (NCBI:txid2040936) 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 Pteratide II (CHEBI:202774) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(3S,6S,9S,10R,13S,16S,19S,22S,25S,27R)-19-benzyl-16-[(2S)-butan-2-yl]-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide
Manual Xref Database
10148201 ChemSpider
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