CHEBI:220918 - Kulokainalide-1

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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 Kulokainalide-1
ChEBI ID CHEBI:220918
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H70N6O10
Net Charge 0
Average Mass 891.120
Monoisotopic Mass 890.51534
InChI InChI=1S/C48H70N6O10/c1-12-13-15-24-36-48(9,10)47(62)51-38(29(4)5)44(59)52(11)39(30(6)7)46(61)63-31(8)42(57)54-26-19-23-35(54)43(58)53-25-18-22-34(53)40(55)50-37(28(2)3)41(56)49-33(45(60)64-36)27-32-20-16-14-17-21-32/h1,14,16-17,20-21,28-31,33-39H,13,15,18-19,22-27H2,2-11H3,(H,49,56)(H,50,55)(H,51,62)/t31-,33?,34?,35?,36-,37?,38-,39?/m0/s1
InChIKey VFAWODJDLPZXDS-WWWZPBBYSA-N
SMILES O=C1N[C@H](C(=O)N(C(C(=O)O[C@H](C(=O)N2C(C(=O)N3C(C(NC(C(NC(C(O[C@H](C1(C)C)CCCC#C)=O)CC4=CC=CC=C4)=O)C(C)C)=O)CCC3)CCC2)C)C(C)C)C)C(C)C
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 Kulokainalide-1 (CHEBI:220918) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(9S,15S,19S)-22-benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-12,15,25-tri(propan-2-yl)-10,20-dioxa-1,7,13,16,23,26-hexazatricyclo[26.3.0.03,7]hentriacontane-2,8,11,14,17,21,24,27-octone
Manual Xref Database
78445528 ChemSpider
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