ITCMDBv1
IngredientID 2784

Hyaluronic acid_qt

C14H23NO11

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Herb: 1Ingredient: 1Target: 14Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2784
Core Entity Id
6283
Source Entity Count
1
Preferred Name
Hyaluronic acid_qt
Name En
Pubchem Id
50904881
Smiles Canonical
CC(=O)NC1CC(C(OC1O)CO)O
Molecular Formula
C14H23NO11
Molecular Weight
205.2100
Inchikey
TXCXTHVUFAXSSL-ULAWRXDQSA-N
Inchi
InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1
Isomeric Smiles
CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O)CO)O
Cas Id
9004-61-9
Ob Score
40.2750
Mol Logp
-2.0484
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
2
Drug Likeness
0.2440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-Acetamido-5-Hydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,5,6-Trihydroxyoxane-2-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hyaluronic Acid_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-Acetamido-5-Hydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,5,6-Trihydroxyoxane-2-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s,4r,5r,6r)-3-[(2s,3r,5s,6r)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s,4r,5r,6r)-3-[(2s,3r,5s,6r)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyaluronic Acid_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hyaluronic acid_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hyaluronic acid_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyaluronic acid_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxy-oxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5,6-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5,6-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5R,6R)-3-[[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5,6-trihydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K59788572-236-01-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K59788572-236-01-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2110674
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2110674
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20516522
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20516522
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20812843
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20812843
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-Acetamido-5-Hydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,5,6-Trihydroxyoxane-2-Carboxylic Acid(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxy-oxane-2-carboxylic acid(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5,6-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5,6-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4R,5R,6R)-3-[[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5,6-trihydroxy-2-tetrahydropyrancarboxylic acidBRD-K59788572-236-01-3CHEMBL2110674SCHEMBL20516522SCHEMBL20812843

Cross References

Trusted external identifiers retained for this final record.

Cas
9004-61-9
Herb
HBIN006709HBIN029649
Tcmsp
MOL010692MOL010693
Sym Map
SMIT11698SMIT11699
Pub Chem
509048816852395
Tcmbank
TCMBANKIN010845TCMBANKIN020253
Etcm Ingredient
(2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-8018A1E13088

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1InChI=1S/C8H15NO5/c1-4(11)9-5-2-6(12)7(3-10)14-8(5)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6+,7-,8-/m1/s1
Mol Wt
205.21381.3340000000001
Cas Id
9004-61-9
Mol Log P
-2.048399999999999-4.131899999999996
Version
v1,v2
In Ch Ikey
TXCXTHVUFAXSSL-ULAWRXDQSA-NWCDDVEOXEIYWFB-VXORFPGASA-N
Ob Score
40.27540.2754127640.2754136.3685857396.3685866.369
Suppress
0
Num Hdonors
47
Drug Likeness
0.2440.416
Num Hacceptors
105
Isomeric Smiles
CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O)CO)OCC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O
Molecule Weight
205.24381.38
Canonical Smiles
CC(=O)NC1CC(C(OC1O)CO)OCC(=O)NC1CC(C(OC1OC2C(C(C(OC2C(=O)O)O)O)O)CO)O
Herb Alias Names
CHEMBL2110674SCHEMBL20516522BRD-K59788572-236-01-3
Molecular Weight
381.130
Molecular Weight
205.24381.38
Molecular Formula
C14H23NO11
Molecular Formula
C14H23NO11C8H15NO5
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.244