CHEBI:181743 - Phakellistatin 13

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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 Phakellistatin 13
ChEBI ID CHEBI:181743
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H54N8O8
Net Charge 0
Average Mass 798.942
Monoisotopic Mass 798.40646
InChI InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1
InChIKey GCYCNNNVEBIXIM-SKOSDCFOSA-N
SMILES O=C1N2[C@@](CCC2)(C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N4[C@@](CCC4)(C(=O)N[C@](C(=O)N[C@H](C(=O)N[C@H]1CC=5C=6C(NC5)=CC=CC6)CC(C)C)([C@H](O)C)[H])[H])[H]
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Phakellistatin 13 (CHEBI:181743) is a oligopeptide (CHEBI:25676)
IUPAC Name
(6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Manual Xref Database
9300779 ChemSpider
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