CHEBI:222430 - Bacillibactin F

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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 Bacillibactin F
ChEBI ID CHEBI:222430
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H42N6O16
Net Charge 0
Average Mass 850.791
Monoisotopic Mass 850.26573
InChI InChI=1S/C39H42N6O16/c1-18-29(43-26(48)15-40-34(53)21-9-5-4-6-10-21)37(56)60-19(2)30(44-27(49)16-41-35(54)22-11-7-13-24(46)32(22)51)39(58)61-20(3)31(38(57)59-18)45-28(50)17-42-36(55)23-12-8-14-25(47)33(23)52/h4-14,18-20,29-31,46-47,51-52H,15-17H2,1-3H3,(H,40,53)(H,41,54)(H,42,55)(H,43,48)(H,44,49)(H,45,50)/t18-,19-,20-,29+,30+,31+/m1/s1
InChIKey CCPWZQKXETYNMM-ZGWIECESSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)CNC(=O)C2=C(O)C(O)=CC=C2)C(=O)O[C@H](C)[C@@H](C(O[C@@H]([C@@H]1NC(=O)CNC(=O)C3=C(O)C(O)=CC=C3)C)=O)NC(=O)CNC(=O)C4=CC=CC=C4)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 Bacillibactin F (CHEBI:222430) is a cyclodepsipeptide (CHEBI:35213)