ITCMDBv1
IngredientID 36182

Uridylic acid

C9H13N2O9P

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Herb: 3Ingredient: 1Target: 14Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36182
Core Entity Id
43409
Source Entity Count
1
Preferred Name
Uridylic acid
Name En
Pubchem Id
46936464
Smiles Canonical
O=c1ccn([C@H]2O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
Molecular Formula
C9H13N2O9P
Molecular Weight
324.1820
Inchikey
DJJCXFVJDGTHFX-XVFCMESISA-N
Inchi
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
Isomeric Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
Cas Id
58-97-9
Ob Score
40.2520
Mol Logp
-2.7349
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.3680
Polar Surface Area
175.6700
Molecular Volume
198.2500
Alogp
-2.3510

Names

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

Name
5'-Uridylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5'-Uridylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5'-Uridylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5'-Uridylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5'-uridylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5'-uridylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uridine monophosphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uridine monophosphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uridinemonophosphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uridinemonophosphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uridylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uridylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uridylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uridylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5'-UMP
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-UMP
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-URIDYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-URIDYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
58-97-9
Role
alias
Source
HERB_v2
Preferred
No
Name
58-97-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27096351
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27096351
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4314027
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4314027
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridine 5'-monophosphate
Role
alias
Source
TCMBank
Preferred
No
Name
Uridine 5'-monophosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uridine 5'-monophosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridine 5'-phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uridine 5'-phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridine 5'-phosphoric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uridine 5'-phosphoric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridine monophosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uridine monophosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridine phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uridine phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
uridinemonophosphate
Role
alias
Source
TCMBank
Preferred
No
Name
uridylicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5'-Uridylic AcidUridine monophosphateUridinemonophosphate蘑菇GOU QIMO GUMushroom5'-UMP58-97-9Q27096351SCHEMBL4314027Uridine 5'-monophosphateUridine 5'-phosphateUridine 5'-phosphoric acidUridine phosphateuridylicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
58-97-9
Herb
HBIN011958HBIN047583HBIN047584
Npass
NPC129613NPC30820
Tcmid
222382224032177
Tcmsp
MOL012820
Sym Map
SMIT13548
Pub Chem
469364646030
Tcmbank
TCMBANKIN039732TCMBANKIN051660TCMBANKIN058429
Etcm Ingredient
5'-Uridylic acidUridine monophosphateUridylic acid
Itcmdb Generated
ITX-INGREDIENT-2F2D766D0891ITX-INGREDIENT-416C8096EC04ITX-INGREDIENT-4A365DE8EC0CITX-INGREDIENT-9A965AF70419ITX-INGREDIENT-E8AC28D966C5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82192
Jx
1.96366
Jy
2.17938
Bic
0.823
Cic
0.5
Phi
3.93241
Sic
0.88431
Log D
-3.149
Sc 0
20
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
-2.351
Chi 0
15.077
Chi 1
9.18735
Chi 2
9.70201
In Ch I
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Mol Wt
324.182
Pmi X
90.2426
Cas Id
58-97-9
Energy
73.13
Sc 3 C
11
Sc 3 P
38
Smiles
C1(=O)C([H])=C([H])N([C@@]2([H])O[C@@]([H])(OP(=O)(O[H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C(=O)N1[H]C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Zagreb
106
Chi 3 C
2.90876
Chi 3 P
6.74553
Chi V 0
10.5831
Chi V 1
6.7892
Chi V 2
5.18159
Kappa 1
16.3719
Kappa 2
6.01171
Kappa 3
3.8144
Mol Log P
-2.734899999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
58.276
Chi 3 Ch
0
Dipole X
4.22965
Dipole Y
-2.75921
Dipole Z
1.19552
Iac Mean
1.96764
In Ch Ikey
DJJCXFVJDGTHFX-XVFCMESISA-NFOGRQMPFHUHIGU-VXUIKNBNSA-N
Is Chiral
0
Ob Score
40.25240.25223540.25223504
Suppress
0
Tcm Name
蘑菇
Chi V 3 C
0.88673
Chi V 3 P
3.0434
Es Sum D O
33.095
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
4
Hbd Count
3
Iac Total
60.997
Jurs Rasa
0.2159
Jurs Rncg
0.12148
Jurs Rncs
3.90499
Jurs Rpcg
0.28084
Jurs Rpcs
0.21683
Jurs Rpsa
0.78409
Jurs Sasa
431.807
Jurs Tasa
93.2291
Jurs Tpsa
338.578
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
68.8984
Shadow Xz
50.0305
Shadow Yz
26.6951
Shadow Nu
2.79213
Tcm Name2
GOU QIMO GU
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/8751.mol2/TCM_database/2007_3d_all/22256.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.18964
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
36.539
Es Sum Ss O
9.039
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0664
Kappa 2 Am
5.22011
Kappa 3 Am
3.23831
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.974
Es Sum Dss C
-1.604
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
1.898
Es Sum Sss N
0.748
Jurs Dpsa 1
-204.678
Jurs Dpsa 3
105.192
Jurs Fnsa 1
0.737
Jurs Fnsa 2
-2.33973
Jurs Fnsa 3
-0.21588
Jurs Fpsa 1
0.26299
Jurs Fpsa 2
0.44161
Jurs Fpsa 3
0.02773
Jurs Pnsa 1
318.243
Jurs Pnsa 2
-1010.31
Jurs Pnsa 3
-93.2153
Jurs Ppsa 1
113.565
Jurs Ppsa 3
11.9763
Jurs Wnsa 1
137.419
Jurs Wnsa 2
-436.259
Jurs Wnsa 3
-40.2511
Jurs Wpsa 1
49.0381
Jurs Wpsa 3
5.17144
Num Pi Bonds
0
Tcm Name En
Mushroom
Admet Psa 2 D
169.187
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.763
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
5
Admet Alog P98
-1.97
Admet Ext Ppb
-19.6854
Drug Likeness
0.368
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
8
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
11
Organic Count
20
Rad Of Gyration
3.30148
Shadow Xyfrac
0.62535
Shadow Xzfrac
0.68536
Shadow Yzfrac
0.67652
Strain Energy
46.99
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
310.02
Molecular Sasa
419.32
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2766
Shadow Ylength
7.71715
Shadow Zlength
5.11315
Admet Bbb Level
4
Isomeric Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H](O2)CO)OP(=O)(O)O)O
Molecular Savol
373.298
Molecule Weight
324.21
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.90496
Admet Solubility
-0.538
Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)OC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Herb Alias Names
Uridine 5'-monophosphate58-97-9Uridylic acidUridine monophosphateuridine-5'-monophosphateUridine phosphateUridine 5'-phosphateUridine 5'-phosphoric acid5'-UMP
Minimized Energy
26.14
Molecular Weight
310.020324.040
Molecular Volume
198.25
Molecular Weight
310.155324.18 g/mol
Num Macro Chains
0
Molecular Formula
C8H11N2O9PC9H13N2O9P
Molecular Formula
C8H11N2O9PC9H13N2O9P
Molecular Formula
C9H13N2O9P
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
261.243
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
0.079
Admet Ext Hepatotoxic
1.86302
Admet Unknown Alog P98
0
Molecular Surface Area
265.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
175.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.623
Admet Ext Ppb Applicability#Md
18.9913
Fda Maximum Daily Dose (Fdamdd)
0.0410.0500.580
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0645
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.66
Admet Ext Hepatotoxic Applicability#Md
9.35541
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.289479
Quantitative Estimate Of Drug Likeness（Qed）
0.4350.437