Herbicolin A
AlkaPlorer ID: AK300201
Synonym: None
IUPAC Name: N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanamide
Structure
SMILES: C/C=C(/N=C(O)CC(CCCCCCCCCCC)OC1OC(CO)C(O)C(O)C1O)C(O)=NC1C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C(O)=NCC(O)=NC(CCC(=N)O)C(O)=NCC(=O)N(C)C(C(C)O)C(O)=NC(CCCNC(=N)N)C(=O)OC1C
InChI: InChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10+
InChIKey: GMKUYPOKOFFZTR-KJRGEGHNSA-N
Reference
Structure Elucidation of the Peptide Antibiotics Herbicolin A and B
PubChem CID: 6438722
CAS: 74188-23-1
LOTUS: LTS0109124
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Erwinia | Erwiniaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
| None | Enterobacter | Enterobacteriaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1300.5169999999998
TPSA？: 553.1500000000002
MolLogP？: 3.0400400000000145
Number of H-Donors: 19
Number of H-Acceptors: 21
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|