LOTUS: Natural Products Online

Q419047

Name	Trans-vaccenic acid
Wikidata	Q419047
Mol. formula	C18H34O2
CAS registry number	-
Mol. weight	282.462

Representations

Temporary LOTUS id	LTS0029579
Name	Trans-vaccenic acid
Canonical SMILES	CCCCCC/C=C/CCCCCCCCCC(=O)O
2D SMILES	CCCCCCC=CCCCCCCCCCC(=O)O
IUPAC name	(11E)-octadec-11-enoic acid
InChI	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
InChIKey	UWHZIFQPPBDJPM-BQYQJAHWSA-N
Deep SMILES	could not be computed
Murcko Framework	not applicable

Organism taxonomy

Kingdom	Family	Genus	Species
Plantae	Cupressaceae	Callitropsis	Callitropsis bakeri

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Cupressaceae	Cupressus	Cupressus bakeri

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Porifera	Agelasidae	Agelas	Agelas conifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Agelasidae	Agelas	Agelas conifera

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Porifera	Agelasidae	Agelas	Agelas conifera

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Fungi	Basidiomycota	Agaricaceae	Agaricus	Agaricus blazei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Basidiomycota	Agaricaceae	Agaricus	Agaricus blazei

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Basidiomycota	Agaricaceae	Agaricus	Agaricus blazei

Kingdom	Phylum	Family	Species	Link to taxonomy
Fungi	Basidiomycota	Agaricaceae	Agaricus blazei

Ref:

Kingdom	Phylum	Family	Genus
Animalia	Porifera	Agelasidae	Agelas

Superkingdom	Kingdom	Phylum	Family	Genus	Link to taxonomy
Eukaryota	Metazoa	Porifera	Agelasidae	Agelas

Domain	Kingdom	Phylum	Family	Genus	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Agelasidae	Agelas

Kingdom	Phylum	Family	Genus	Link to taxonomy
Animalia	Porifera	Agelasidae	Agelas

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Axinellidae	Pipestela	Pipestela terpenensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Porifera	Axinellidae	Pipestela	Pipestela terpenensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Anisophylleaceae	Anisophyllea	Anisophyllea laurina

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Anisophylleaceae	Anisophyllea	Anisophyllea laurina

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Anisophylleaceae	Anisophyllea	Anisophyllea laurina

Ref:

Kingdom	Phylum	Family	Genus	Species
Animalia	Porifera	Desmoxyidae	Myrmekioderma	Myrmekioderma styx

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Heteroxyidae	Myrmekioderma	Myrmekioderma rea

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Porifera	Heteroxyidae	Myrmekioderma	Myrmekioderma rea

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Porifera	Heteroxyidae	Myrmekioderma	Myrmekioderma rea

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Niphatidae	Amphimedon	Amphimedon complanata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Porifera	Niphatidae	Amphimedon	Amphimedon complanata

Ref:

Kingdom	Phylum	Family	Genus	Species
Animalia	Echinodermata	Toxopneustidae	Tripneustes	Tripneustes ventricosus
Animalia	Echinodermata	Toxopneustidae	Tripneustes	Tripneustes esculentus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Echinodermata	Toxopneustidae	Tripneustes	Tripneustes ventricosus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Echinodermata	Toxopneustidae	Tripneustes	Tripneustes ventricosus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Echinodermata	Toxopneustidae	Tripneustes	Tripneustes ventricosus
Animalia	Echinodermata	Toxopneustidae	Tripneustes	Tripneustes esculentus

Ref:

Family	Genus	Species	Link to taxonomy
Hominidae	Homo	Homo sapiens

Kingdom	Phylum	Family	Genus	Species
Animalia	Chordata	Hominidae	Homo	Homo sapiens

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Chordata	Hominidae	Homo	Homo sapiens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Hominidae	Homo	Homo sapiens

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Chordata	Hominidae	Homo	Homo sapiens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Chrysobalanaceae	Acioa	Acioa longipendula

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Chrysobalanaceae	Acioa	Acioa longipendula

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Elaeagnaceae	Hippophae	Hippophae rhamnoides

Kingdom	Family	Genus	Species
Plantae	Elaeagnaceae	Hippophae	Hippophae rhamnoides

Family	Genus	Species
Elaeagnaceae	Hippophae	Hippophae rhamnoides

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Elaeagnaceae	Hippophae	Hippophae rhamnoides

Domain	Kingdom	Phylum	Family	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Elaeagnaceae	Hippophae rhamnoides

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Elaeagnaceae	Hippophae	Hippophae rhamnoides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Petrosiidae	Petrosia	Petrosia pellasarca

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Porifera	Petrosiidae	Petrosia	Petrosia pellasarca

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Mollusca	Haminoeidae	Haminoea	Haminoea templadoi

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Mollusca	Haminoeidae	Haminoea	Haminoea templadoi

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Portulacaceae	Portulaca	Portulaca oleracea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Portulacaceae	Portulaca	Portulaca oleracea

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Porifera	Niphatidae	Amphimedon	Amphimedon compressa
Eukaryota	Metazoa	Porifera	Mycalidae	Mycale	Mycale laevis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Niphatidae	Amphimedon	Amphimedon compressa
Eukaryota	Metazoa	Porifera	Mycalidae	Mycale	Mycale laevis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Suberitidae	Suberites	Suberites massa
Eukaryota	Metazoa	Porifera	Suberitidae	Pseudosuberites

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Porifera	Suberitidae	Suberites	Suberites massa
Eukaryota	Metazoa	Porifera	Suberitidae	Pseudosuberites

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Porifera	Ancorinidae	Jaspis	Jaspis stellifera

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Allamanda	Allamanda cathartica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Malvaceae	Sterculia	Sterculia tragacantha
Eukaryota	Archaeplastida	Streptophyta	Malvaceae	Sterculia	Sterculia setigera

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Malvaceae	Sterculia	Sterculia tragacantha
Plantae	Tracheophyta	Malvaceae	Sterculia	Sterculia setigera

Ref:

Domain	Kingdom	Phylum	Family	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Elaeagnaceae	Hippophae rhamnoides

Ref:

Chemical ontology

Pathway	Superclass	Class
Fatty acids	Fatty Acids and Conjugates	Unsaturated fatty acids

Molecular Properties

Total atom number	54
Heavy atom number	20
Bond count	19
Number of carbons	18
Minimal number of rings	0
Maximal number of rings	0

Molecular Descriptors

NP-likeness score	1.3
Alogp	6.84
Alogp2	46.72
Apol	55.955
Bpol	38.127
EccentricConnectivityIndexDescriptor	521
FmfDescriptor	0
Fsp3	0.8333
FragmentComplexityDescriptor	2429.02
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	2
WienerPathNumber	1313
Xlogp	8.192
ZagrebIndex	76
TopoPSA	37.3

Kingdom	Superclass	Class	Direct Parent
Organic compounds	Lipids and lipid-like molecules	Fatty Acyls	Long-chain fatty acids