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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17482
- Core Entity Id
- 22600
- Source Entity Count
- 1
- Preferred Name
- D-mannuronic acid
- Name En
- Pubchem Id
- 439630
- Smiles Canonical
- O=C(O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C6H10O7
- Molecular Weight
- 194.1390
- Inchikey
- AEMOLEFTQBMNLQ-VANFPWTGSA-N
- Inchi
- InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6?/m0/s1
- Isomeric Smiles
- [C@@H]1([C@@H]([C@H](OC([C@H]1O)O)C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1291
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2980
- Polar Surface Area
- 127.4500
- Molecular Volume
- 142.0000
- Alogp
- -2.3860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Mannuronic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Mannuronic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Mannuronic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-Mannuronic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-mannuronic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-mannuronic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
罗勒子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO LE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BasiI Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
D-ManA
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-ManA
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Mannopyranuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Mannopyranuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Mannopyranuronic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Mannopyranuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Mannuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Mannuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ManA
Role
alias
Source
itcmdb_public
Preferred
No
Name
ManA
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannopyranuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mannopyranuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannopyranuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannopyranuronic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mannuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mannuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannuronic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-mannuronate
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
罗勒子LUO LE ZIBasiI FruitD-ManAD-MannopyranuronateD-Mannopyranuronic AcidD-MannuronateManAMannopyranuronateMannopyranuronic AcidMannuronateMannuronic Acidalpha-D-mannuronate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024328
Tcmid
1350231495
Sym Map
SMIT19327
Pub Chem
439630
Tcmbank
TCMBANKIN056458
Etcm Ingredient
D-Mannuronic acid
Itcmdb Generated
ITX-INGREDIENT-229AFD48FE42ITX-INGREDIENT-F779E7BEE134
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.71929
Jx
2.56229
Jy
2.82126
Bic
0.71422
Cic
0.98114
Phi
2.95966
Sic
0.73485
Log D
-3.86
Sc 0
13
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
-2.386
Chi 0
10.1712
Chi 1
5.94726
Chi 2
5.6982
In Ch I
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6?/m0/s1
Mol Wt
194.139
Pmi X
63.969
Energy
22.84
Sc 3 C
6
Sc 3 P
24
Smiles
C(=O)(O[H])[C@]1([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])O1
Zagreb
64
Chi 3 C
1.28246
Chi 3 P
4.73185
Chi V 0
6.43931
Chi V 1
3.55393
Chi V 2
2.75726
Kappa 1
11.0769
Kappa 2
4.02216
Kappa 3
2.08333
Mol Log P
-3.129099999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.79
Chi 3 Ch
0
Dipole X
3.04425
Dipole Y
0.22597
Dipole Z
1.66438
Iac Mean
1.55049
In Ch Ikey
AEMOLEFTQBMNLQ-VANFPWTGSA-N
Is Chiral
0
Suppress
0
Tcm Name
罗勒子
Chi V 3 C
0.4398
Chi V 3 P
1.83159
Es Sum D O
10.373
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
2
Hbd Count
3
Iac Total
35.6614
Jurs Rasa
0.16317
Jurs Rncg
0.158
Jurs Rncs
6.19609
Jurs Rpcg
0.28635
Jurs Rpcs
2.07485
Jurs Rpsa
0.83682
Jurs Sasa
324.148
Jurs Tasa
52.8942
Jurs Tpsa
271.254
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
47.9574
Shadow Xz
30.2277
Shadow Yz
23.7959
Shadow Nu
2.08922
Tcm Name2
LUO LE ZI
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5190.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.47688
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
44.36
Es Sum Ss O
4.338
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5105
Kappa 2 Am
3.6607
Kappa 3 Am
1.8515
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dss C
-1.517
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-203.868
Jurs Dpsa 3
102.794
Jurs Fnsa 1
0.81446
Jurs Fnsa 2
-1.99679
Jurs Fnsa 3
-0.28635
Jurs Fpsa 1
0.18553
Jurs Fpsa 2
0.1882
Jurs Fpsa 3
0.03077
Jurs Pnsa 1
264.008
Jurs Pnsa 2
-647.254
Jurs Pnsa 3
-92.8198
Jurs Ppsa 1
60.14
Jurs Ppsa 3
9.97449
Jurs Wnsa 1
85.5777
Jurs Wnsa 2
-209.806
Jurs Wnsa 3
-30.0874
Jurs Wpsa 1
19.4943
Jurs Wpsa 3
3.23321
Num Pi Bonds
0
Tcm Name En
BasiI Fruit
Admet Psa 2 D
130.308
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.724
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-2.386
Admet Ext Ppb
-10.7555
Drug Likeness
0.298
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
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.82079
Shadow Xyfrac
0.66995
Shadow Xzfrac
0.70471
Shadow Yzfrac
0.6945
Strain Energy
8.23
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.043
Molecular Sasa
316.456
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.4665
Shadow Ylength
7.5617
Shadow Zlength
4.5311
Admet Bbb Level
4
Isomeric Smiles
[C@@H]1([C@@H]([C@H](OC([C@H]1O)O)C(=O)O)O)O
Molecular Savol
278.075
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.17086
Admet Solubility
1.595
Canonical Smiles
C1(C(C(OC(C1O)O)C(=O)O)O)O
Herb Alias Names
D-ManAD-MannopyranuronateD-Mannopyranuronic AcidD-MannuronateManAMannopyranuronateMannopyranuronic AcidMannuronateMannuronic Acid
Minimized Energy
14.61
Molecular Weight
194.040
Molecular Volume
142
Molecular Weight
194.139
Num Macro Chains
0
Molecular Formula
C6H10O7
Molecular Formula
C6H10O7
Molecular Formula
C6H10O7
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.152
Admet Ext Hepatotoxic
-6.18274
Admet Unknown Alog P98
0
Molecular Surface Area
179.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.717
Admet Ext Ppb Applicability#Md
20.2142
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0235
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.71
Admet Ext Hepatotoxic Applicability#Md
8.27865
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.797127
Quantitative Estimate Of Drug Likeness（Qed）
0.298