UCSF

ZINC08036012

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 21 No

Popular Name: Sphinganine Sphinganine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13552-09-5 , 764-22-7

Other Names:

(2S,3R)-2-amino-1,3-octadecanediol; (2S,3R)-2-aminooctadecane-1,3-diol; (R-(R*,S*))-2-aminooctadecane-1,3-diol; C18-dihydrosphingosine; C18-sphinganine; D-erythro-1,3-dihydroxy-2-aminooctadecane; D-erythro-2-amino-1,3-octadecanediol; D-erythro-C18-dihydro

(R-(R*,S*))-2-Aminooctadecane-1,3-diol; 1,3-Octadecanediol, 2-amino-, (2S,3R)-; 1,3-Octadecanediol, 2-amino-, (R-(R*,S*))-; 1,3-Octadecanediol, 2-amino-, D-erythro-; 2-aminooctadecane-1,3-diol; C18-Dihydrosphingosine; C18-Sphingosine, dihydro-; C18H39NO2

1,3-DIHYDROXY-2-AMINO-OCTADECANE

2-Amino-1,3-dihydroxyoctadecane; 764-22-7; C00836; Dihydrosphingosine; Sphinganine

2-Amino-D-erythro-1,3-Octadecanediol; C18-Dihydrosphingosine; C18-dihydro-Sphingosine; D-Erythro-1,3-Dihydroxy-2-aminooctadecane; D-Erythro-2-Amino-1,3-octadecanediol; D-Erythro-C18-Dihydrosphingosine; D-Erythro-Sphinganine; Dihydro-C18-sphingosine; Dihyd

2-Amino-D-erythro-1,3-Octadecanediol;C18-dihydro-Sphingosine;C18-Dihydrosphingosine;D-Erythro-1,3-Dihydroxy-2-aminooctadecane;D-Erythro-2-Amino-1,3-octadecanediol;D-Erythro-C18-Dihydrosphingosine;D-Erythro-Sphinganine;Dihydro-C18-sphingosine;Dihydrosphing

2-Amino-D-erythro-1,3-Octadecanediol;C18-Dihydrosphingosine;C18-dihydro-Sphingosine;D-Erythro-1,3-Dihydroxy-2-aminooctadecane;D-Erythro-2-Amino-1,3-octadecanediol;D-Erythro-C18-Dihydrosphingosine;D-Erythro-Sphinganine;Dihydro-C18-sphingosine;Dihydrosphing

2-Amino-octadecane-1,3-diol

2-aminooctadecane-1,3-diol

764-22-7; DHS; DIHYDRO-SPHINGOSINE; dihydrosphingosine; erythro-D-sphinganine; sphinganine

C18-sphinganine; C18-sphinganine(1+); d18:0(1+); octadecasphinganine

CHEBI:549953; CHEBI:9221; CHEBI:26736; CHEBI:26737; CHEBI:15099

D-erythro Sphinganine

Dihydrosphingosine; Octadecasphinganine; D-erythro-Sphinganine; D-erythro-2-Amino-1,3-octadecanediol

sphinganine(1+)

[R-(R*,S*)]-2-amino-1,3-Octadecanediol; 2-amino-D-erythro-1,3-Octadecanediol; C18-dihydro-Sphingosine; C18-Dihydrosphingosine; D-erythro-1,3-Dihydroxy-2-aminooctadecane; D-erythro-2-Amino-1,3-octadecanediol; D-erythro-C18-Dihydrosphingosine; D-erythro-Sph

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.40 -5.03 -41.18 5 3 1 68 302.523 16 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links ACER1_HUMAN; ACER1_MOUSE; CERS3_HUMAN; CERS3_MOUSE; DEGS1_BOVIN; DEGS1_CHICK; DEGS1_HUMAN; DEGS1_MICFO; DEGS1_MOUSE; DEGS1_PONAB; DEGS1_RAT; DEGS1_XENTR; DGK1_YEAST; DS1P1_YEAST; DS1P2_YEAST; DS1PP_SCHPO; LAG11_ARATH; LAG12_ARATH; LAG13_ARATH; LCB1A_ORYSJ ChEBI
Patent Database Links EP1452520; EP1576894; EP1618876; EP1661562; EP1738747; EP1795206; EP1923060; US2002019547; US2004005282; US2007207983; US2007238764; US2008085939 ChEBI
UniProt Database Links LCB4_YEAST; LCB5_YEAST; SBH1_ARATH; SBH2_ARATH; SPHK1_ARATH; SPHK1_CAEEL; SPHK1_HUMAN; SPHK1_MOUSE; SPHK1_RAT; SPHK2_ARATH; SPHK2_HUMAN; SPHK2_MOUSE; SPHKA_DICDI; SPHKB_DICDI; TSC10_ASHGO; TSC10_CANAL; TSC10_CANGA; TSC10_CRYNB; TSC10_CRYNJ; TSC10_DEBHA; T ChEBI
Reactome Database Links REACT_19162; REACT_19234; REACT_19369; REACT_19412 ChEBI
PUBCHEM_PATENT_ID US5925792 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 3530 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3530 0.36 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Sphingolipid de novo biosynthesis
Sphingolipid metabolism

Analogs ( Draw Identity 99% 90% 80% 70% )