Q105347518

[object Object]
Name(8r,9e,11s,12s)-8,11,12-trihydroxyoctadec-9-enoic acid
WikidataQ105347518
Mol. formulaC18H34O5
CAS registry number-
Mol. weight330.4603

Representations

Temporary LOTUS idLTS0074775
Name(8r,9e,11s,12s)-8,11,12-trihydroxyoctadec-9-enoic acid
Canonical SMILESCCCCCC[C@H](O)[C@@H](O)/C=C/[C@H](O)CCCCCCC(=O)O
2D SMILESCCCCCCC(O)C(O)C=CC(O)CCCCCCC(=O)O
IUPAC name(8R,9E,11S,12S)-8,11,12-trihydroxyoctadec-9-enoic acid
InChIInChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16+,17+/m1/s1
InChIKeyYFCZLXRIKFCQFU-ACWVRRSXSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium fistulosum Wikidata logo
Ref:
Wikidata logo

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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Urticaceae  Boehmeria  Boehmeria nivea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsOctadecanoidsOther Octadecanoids

Molecular Properties

Total atom number57
Heavy atom number23
Bond count22
Number of carbons18
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.26
Alogp3.66
Alogp213.43
Apol 58.361
Bpol 38.127
EccentricConnectivityIndexDescriptor 590
FmfDescriptor 0
Fsp3 0.8333
FragmentComplexityDescriptor 2630.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1702
Xlogp 3.735
ZagrebIndex 94
TopoPSA 97.99