Q105175676

[object Object]
Name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate
WikidataQ105175676
Mol. formulaC43H78O10
CAS registry number-
Mol. weight755.0751

Representations

Temporary LOTUS idLTS0079551
Name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate
Canonical SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
2D SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
IUPAC name1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate
InChIInChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3
InChIKeyMZJVEEJEYSKNPH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Araceae  Arisaema  Arisaema amurense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Lycium  Lycium barbarum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsGlycerolipidsGlycosyldiacylglycerols

Molecular Properties

Total atom number131
Heavy atom number53
Bond count53
Number of carbons43
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp10.82
Alogp2117.1
Apol 135.7099
Bpol 94.8501
EccentricConnectivityIndexDescriptor 2792
FmfDescriptor 0.1132
Fsp3 0.8605
FragmentComplexityDescriptor 14405.1
PetitjeanNumber 0.4865
LipinskiRuleOf5Failures 3
WienerPathNumber17412
Xlogp 14.087
ZagrebIndex 228
TopoPSA 151.98