ITCMDBv1
IngredientID 14082

Ceramide

C11H19NO6

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14082
Core Entity Id
18821
Source Entity Count
1
Preferred Name
Ceramide
Name En
Pubchem Id
53395949
Smiles Canonical
N([H])([C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([ H])C([H])([H])[H])O[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H]
Molecular Formula
C11H19NO6
Molecular Weight
261.2740
Inchikey
XVRUDTSUEWLODS-UHFFFAOYSA-N
Inchi
InChI=1S/C11H19NO6/c1-6(17-8(3)15)11(18-9(4)16)10(5-13)12-7(2)14/h6,10-11,13H,5H2,1-4H3,(H,12,14)
Isomeric Smiles
CC(C(C(CO)NC(=O)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
-0.6333
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.6170
Polar Surface Area
110.0000
Molecular Volume
550.0000
Alogp
14.0000

Names

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

Name
Ceramide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ceramide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ceramide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ceramide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ceramide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ceramide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薏苡仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Coix lachryma-jobi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-acetamido-3-acetyloxy-5-oxidanyl-pentan-2-yl) ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4-acetamido-3-acetyloxy-5-oxidanyl-pentan-2-yl) ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
A800978
Role
alias
Source
itcmdb_public
Preferred
No
Name
A800978
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid (4-acetamido-3-acetyloxy-5-hydroxypentan-2-yl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid (4-acetamido-3-acetyloxy-5-hydroxypentan-2-yl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

薏苡仁Coix lachryma-jobi(4-acetamido-3-acetyloxy-5-oxidanyl-pentan-2-yl) ethanoateA800978acetic acid (4-acetamido-3-acetyloxy-5-hydroxypentan-2-yl) ester4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020130
Npass
NPC116492
Tcmid
23813
Sym Map
SMIT22875
Pub Chem
53395949
Tcmbank
TCMBANKIN036947
Etcm Ingredient
ceramide
Itcmdb Generated
ITX-INGREDIENT-C64E1F6AC3E7ITX-INGREDIENT-EB0C42215F3B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients,Metabolic ingredients
Alog P
14
In Ch I
InChI=1S/C11H19NO6/c1-6(17-8(3)15)11(18-9(4)16)10(5-13)12-7(2)14/h6,10-11,13H,5H2,1-4H3,(H,12,14)
Mol Wt
261.274
Smiles
N([H])([C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([ H])C([H])([H])[H])O[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])( [H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H]
37 Flag
37
C Count
42
Mol Log P
-0.6332999999999998
N Count
1
O Count
5
P Count
0
S Count
0
Version
v2
In Ch Ikey
XVRUDTSUEWLODS-UHFFFAOYSA-N
Suppress
0
Tcm Name
薏苡仁
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/薏苡仁/structure/ceramide.mol2
Num Hdonors
2
Tcm Name En
Coix lachryma-jobi
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
5
Drug Likeness
0.617
Num Hacceptors
6
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
CC(C(C(CO)NC(=O)C)OC(=O)C)OC(=O)C
Num H Acceptors
5
Canonical Smiles
CC(C(C(CO)NC(=O)C)OC(=O)C)OC(=O)C
Herb Alias Names
A800978(4-acetamido-3-acetyloxy-5-oxidanyl-pentan-2-yl) ethanoateacetic acid (4-acetamido-3-acetyloxy-5-hydroxypentan-2-yl) ester
Molecular Weight
683.640
Molecular Volume
550
Molecular Weight
684
Molecular Formula
C42H85NO5
Molecular Formula
C42H85NO5
Molecular Formula
C11H19NO6
Num Rotatable Bonds
6
Num Rotatable Bonds
39
Molecular Polar Surface Area
110
Fda Maximum Daily Dose (Fdamdd)
0.075
Quantitative Estimate Of Drug Likeness（Qed）
0.032