SEQ2FUN

BioLiP

PDB CCD ID: A1EB1
Number of entries in BioLiP: 105
Chemical formula: C48 H68 O8
InChI: InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27-,39+,40+,46-,47-,48+/m1/s1
InChIKey: AJKIHQWOELANGE-NEPMVDICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
OpenEye OEToolkits 2.0.7CCCCCC(=O)OCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C
CACTVS 3.385CCCCCC(=O)OC/C(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)[CH]=[C@@]=[C]3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(C)=O
CACTVS 3.385CCCCCC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C[C]12O[C]1(C)C[CH](O)CC2(C)C)[CH]=[C]=[C]3C(C)(C)C[CH](C[C]3(C)O)OC(C)=O
Name:[(2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2-[2-[(4~{S},6~{R})-4-acetyloxy-2,2,6-trimethyl-6-oxidanyl-cyclohexylidene]ethenyl]-6,11,15-trimethyl-16-oxidanylidene-17-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]heptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate;
19'-Hexanoyloxyfucoxanthin
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).