Q104987567

[object Object]
Name(11s)-11-hydroxy-9,15,16-trioxooctadecanoic acid
WikidataQ104987567
Mol. formulaC18H30O6
CAS registry number-
Mol. weight342.4279

Representations

Temporary LOTUS idLTS0099485
Name(11s)-11-hydroxy-9,15,16-trioxooctadecanoic acid
Canonical SMILESCCC(=O)C(=O)CCC[C@H](O)CC(=O)CCCCCCCC(=O)O
2D SMILESCCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(=O)O
IUPAC name(11S)-11-hydroxy-9,15,16-trioxooctadecanoic acid
InChIInChI=1S/C18H30O6/c1-2-16(21)17(22)11-8-10-15(20)13-14(19)9-6-4-3-5-7-12-18(23)24/h15,20H,2-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyDRPDZKNSZVIOQR-HNNXBMFYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Adoxaceae  Sambucus  Sambucus nigra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsOctadecanoidsOther Octadecanoids

Molecular Properties

Total atom number54
Heavy atom number24
Bond count23
Number of carbons18
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.31
Alogp2.33
Alogp25.44
Apol 56.4958
Bpol 36.6282
EccentricConnectivityIndexDescriptor 627
FmfDescriptor 0
Fsp3 0.7778
FragmentComplexityDescriptor 2257.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1930
Xlogp 1.561
ZagrebIndex 100
TopoPSA 108.74