IngredientID 14092

Sphingoid

C18H37NO2

Relationship Network

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Herb: 7Ingredient: 1Meta-analysis: 3Target: 12Links: 22

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14092
Core Entity Id: 18832
Source Entity Count: 1
Preferred Name: Sphingoid
Name En
Pubchem Id: 31270
Smiles Canonical: CCCCCCCCCCCCCC=CC(C(CO)N)O
Molecular Formula: C18H37NO2
Molecular Weight: 299.4990
Inchikey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Inchi: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Isomeric Smiles: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
Cas Id
Ob Score: 17.5049
Mol Logp: 3.9242
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 15
Drug Likeness: 0.3170
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Cerebroside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sphingoid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cerebroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cerebroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cerebroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sphingoid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sphingoid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sphingoid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sphingoid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sphingoid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cerebroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3R)-2-aminooctadec-4-ene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R)-Sphingosine

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4E)-2-amino-4-octadecene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

(4E)-Sphingenine

Role

alias

Source

itcmdb_public

Preferred

Name

(4E)-Sphingenine

Role

alias

Source

HERB_v2

Preferred

Name

(4E)-sphing-4-enine

Role

alias

Source

TCMBank

Preferred

Name

(4E)-sphingenine

Role

alias

Source

TCMBank

Preferred

Name

(E)-2-Amino-4-octadecan-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

123-78-4

Role

alias

Source

HERB_v2

Preferred

Name

123-78-4

Role

alias

Source

TCMBank

Preferred

Name

123-78-4

Role

alias

Source

itcmdb_public

Preferred

Name

2-Aminooctadec-4-ene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

4-Octadecene-1,3-diol, 2-amino-, (2S,3R,4E)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

4-Octadecene-1,3-diol, 2-amino-, (E)-D-erythro- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E)))-

Role

alias

Source

TCMBank

Preferred

Name

4-Sphingenine

Role

alias

Source

HERB_v2

Preferred

Name

4-Sphingenine

Role

alias

Source

TCMBank

Preferred

Name

4-Sphingenine

Role

alias

Source

itcmdb_public

Preferred

Name

4-octadecene-1,3-diol, 2-amino-, (2S,3R,4E)-

Role

alias

Source

TCMBank

Preferred

Name

4-trans-Sphingenine

Role

alias

Source

itcmdb_public

Preferred

Name

4-trans-Sphingenine

Role

alias

Source

HERB_v2

Preferred

Name

4-trans-Sphingenine

Role

alias

Source

TCMBank

Preferred

Name

85621_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001526

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000314

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000803

Role

alias

Source

TCMBank

Preferred

Name

Bio1_001292

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000246

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000726

Role

alias

Source

TCMBank

Preferred

Name

BiomolKI2_000042

Role

alias

Source

TCMBank

Preferred

Name

BiomolKI_000034

Role

alias

Source

TCMBank

Preferred

Name

C00319

Role

alias

Source

TCMBank

Preferred

Name

C18-Sphingosine

Role

alias

Source

TCMBank

Preferred

Name

CBiol_002028

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 6899

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16393

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:26743

Role

alias

Source

TCMBank

Preferred

Name

D-(+)-erytho-4-trans-Sphingenine

Role

alias

Source

TCMBank

Preferred

Name

D-Sphingosine

Role

alias

Source

HERB_v2

Preferred

Name

D-Sphingosine

Role

alias

Source

itcmdb_public

Preferred

Name

D-Sphingosine

Role

alias

Source

TCMBank

Preferred

Name

D-erythro-C18-Sphingosine

Role

alias

Source

TCMBank

Preferred

Name

D-erythro-Sphingosine

Role

alias

Source

TCMBank

Preferred

Name

D-erythro-Sphingosine

Role

alias

Source

HERB_v2

Preferred

Name

D-erythro-Sphingosine

Role

alias

Source

itcmdb_public

Preferred

Name

D-erythro-Sphingosine, Free Base, High Purity

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-651-3

Role

alias

Source

TCMBank

Preferred

Name

Erythrosphingosine

Role

alias

Source

TCMBank

Preferred

Name

G-1251

Role

alias

Source

TCMBank

Preferred

Name

IDI1_033996

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000246

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002814

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005382

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000491

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000492

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000246

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000246

Role

alias

Source

TCMBank

Preferred

Name

LMSP01010001

Role

alias

Source

TCMBank

Preferred

Name

Lopac0_001049

Role

alias

Source

TCMBank

Preferred

Name

NCGC00024697-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00024697-05

Role

alias

Source

TCMBank

Preferred

Name

NCGC00024697-06

Role

alias

Source

TCMBank

Preferred

Name

S7049_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000277

Role

alias

Source

TCMBank

Preferred

Name

Sphing-4-enine

Role

alias

Source

itcmdb_public

Preferred

Name

Sphing-4-enine

Role

alias

Source

TCMBank

Preferred

Name

Sphing-4-enine

Role

alias

Source

HERB_v2

Preferred

Name

Sphingenine

Role

alias

Source

itcmdb_public

Preferred

Name

Sphingenine

Role

alias

Source

HERB_v2

Preferred

Name

erythro-4-Sphingenine

Role

alias

Source

TCMBank

Preferred

Name

erythro-C18-Sphingosine

Role

alias

Source

TCMBank

Preferred

Name

sphingosine

Role

alias

Source

HERB_v2

Preferred

Name

sphingosine

Role

alias

Source

itcmdb_public

Preferred

Name

trans-4-sphingenine

Role

alias

Source

TCMBank

Preferred

Name

trans-D-erythro-2-amino-4-octadecene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cerebroside(2S,3R)-2-aminooctadec-4-ene-1,3-diol(2S,3R)-Sphingosine(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol(4E)-Sphingenine(4E)-sphing-4-enine(E)-2-Amino-4-octadecan-1,3-diol(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol123-78-42-Aminooctadec-4-ene-1,3-diol4-Octadecene-1,3-diol, 2-amino-, (2S,3R,4E)- (9CI)4-Octadecene-1,3-diol, 2-amino-, (E)-D-erythro- (8CI)4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E)))-4-Sphingenine4-octadecene-1,3-diol, 2-amino-, (2S,3R,4E)-4-trans-Sphingenine85621_FLUKABSPBio_001526Bio1_000314Bio1_000803Bio1_001292Bio2_000246Bio2_000726BiomolKI2_000042BiomolKI_000034C00319C18-SphingosineCBiol_002028CCRIS 6899CHEBI:16393CHEBI:26743D-(+)-erytho-4-trans-SphingenineD-SphingosineD-erythro-C18-SphingosineD-erythro-SphingosineD-erythro-Sphingosine, Free Base, High PurityEINECS 204-651-3ErythrosphingosineG-1251IDI1_033996KBio2_000246KBio2_002814KBio2_005382KBio3_000491KBio3_000492KBioGR_000246KBioSS_000246LMSP01010001Lopac0_001049NCGC00024697-03NCGC00024697-05NCGC00024697-06S7049_SIGMASMP1_000277Sphing-4-enineSphingenineerythro-4-Sphingenineerythro-C18-Sphingosinesphingosinetrans-4-sphingeninetrans-D-erythro-2-amino-4-octadecene-1,3-diol

Cross References

Trusted external identifiers retained for this final record.

Cas

123-78-4

Hit

C0414

Herb

HBIN020141HBIN044503

Npass

NPC55068

Tcmid

24849

Tcmsp

MOL010886

Sym Map

SMIT11859SMIT22878

Pub Chem

312705280335

Tcmbank

TCMBANKIN032126TCMBANKIN032965

Etcm Ingredient

Sphingoid

Itcmdb Generated

ITX-INGREDIENT-4E0DF1B7A786ITX-INGREDIENT-D2CBC512B17F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

Mol Wt

299.499

Smiles

CCCCCCCCCCCCCC=CC(C(CO)N)O

Mol Log P

3.924200000000003

Version

v1,v2v2

In Ch Ikey

WWUZIQQURGPMPG-KRWOKUGFSA-N

Ob Score

17.5049147517.50491517.505

Suppress

Num Hdonors

Drug Likeness

0.317

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O

Molecule Weight

299.56

Canonical Smiles

CCCCCCCCCCCCCC=CC(C(CO)N)O

Herb Alias Names

sphingosineD-erythro-Sphingosine123-78-4D-Sphingosine4-SphingenineSphing-4-enineSphingenine4-trans-Sphingenine(4E)-Sphingenine(2S,3R,4E)-2-Amino-4-octadecene-1,3-diol

Molecular Weight

299.280

Molecular Weight

299.49299.5 g/mol

Molecular Formula

C18H37NO2

Molecular Formula

C18H37NO2

Molecular Formula

C18H37NO2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.015

Quantitative Estimate Of Drug Likeness（Qed）

0.317