CHEBI:223475 - Anteiso-C15 Ile2,7 surfactin

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 Anteiso-C15 Ile2,7 surfactin
ChEBI ID CHEBI:223475
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H93N7O13
Net Charge 0
Average Mass 1036.363
Monoisotopic Mass 1035.68314
InChI InChI=1S/C53H93N7O13/c1-13-33(10)22-20-18-16-17-19-21-23-36-28-41(61)54-37(24-25-42(62)63)47(66)59-45(34(11)14-2)52(71)56-39(27-31(6)7)49(68)58-44(32(8)9)51(70)57-40(29-43(64)65)48(67)55-38(26-30(4)5)50(69)60-46(35(12)15-3)53(72)73-36/h30-40,44-46H,13-29H2,1-12H3,(H,54,61)(H,55,67)(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,69)(H,62,63)(H,64,65)/t33?,34-,35+,36?,37-,38+,39+,40-,44-,45-,46-/m1/s1
InChIKey NTVABXIXFOBNOR-GQEHYRNESA-N
SMILES O=C1OC(CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](C(N[C@@H](C(N[C@H](C(N[C@@H]1[C@H](CC)C)=O)CC(C)C)=O)CC(=O)O)=O)C(C)C)=O)[C@@H](CC)C)CCC(=O)O)CCCCCCCCC(CC)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 Anteiso-C15 Ile2,7 surfactin (CHEBI:223475) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3R,6S,9R,12R,15S,18R,21R)-18-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid