CHEBI:197966 - Destruxin-A4 chlorohydrin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Destruxin-A4 chlorohydrin
ChEBI ID CHEBI:197966
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H50ClN5O8
Net Charge 0
Average Mass 644.210
Monoisotopic Mass 643.33479
InChI InChI=1S/C30H50ClN5O8/c1-8-17(3)24-29(42)35(7)25(18(4)9-2)30(43)34(6)19(5)26(39)32-13-12-23(38)44-22(15-20(37)16-31)28(41)36-14-10-11-21(36)27(40)33-24/h17-22,24-25,37H,8-16H2,1-7H3,(H,32,39)(H,33,40)/t17?,18?,19?,20?,21-,22?,24?,25?/m0/s1
InChIKey OHKVAKWSVKDPHP-WBSYIQHXSA-N
SMILES ClCC(O)CC1OC(=O)CCNC(=O)C(N(C(=O)C(N(C(C(NC([C@H]2N(C1=O)CCC2)=O)C(CC)C)=O)C)C(CC)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 Destruxin-A4 chlorohydrin (CHEBI:197966) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(19S)-13,16-di(butan-2-yl)-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Manual Xref Database
78445011 ChemSpider
View more database links