Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 505
- Core Entity Id
- 3755
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydroxy-2-methyl-butyolactone
- Name En
- Pubchem Id
- 11126294
- Smiles Canonical
- CC1(C(COC1=O)O)O
- Molecular Formula
- C5H8O4
- Molecular Weight
- 132.1150
- Inchikey
- OHTGZAWPVDWARE-NQXXGFSBSA-N
- Inchi
- InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3/t3-,5-/m1/s1
- Isomeric Smiles
- C[C@]1([C@@H](COC1=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3449
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydroxy-2-methyl-butyolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydroxy-2-methyl-butyolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydroxy-2-methyl-butyolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大叶白头翁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE BAI TOU WENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Pearleverlasting
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( C)-Erythro-saccharinic acid lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
( C)-Erythro-saccharinic acid lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-Dihydroxy-3-methyldihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-Dihydroxy-3-methyldihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-Dihydroxy-3-methyloxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-Dihydroxy-3-methyloxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-Dihydro-3,4-dihydroxy-3-methyl-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-Dihydro-3,4-dihydroxy-3-methyl-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
18465-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
18465-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-dihydroxy-3-methyl-, (3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-dihydroxy-3-methyl-, (3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-C-Methyl-D-erythrono-1,4-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-C-Methyl-D-erythrono-1,4-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxy-3-methyloxolan-2-one, (3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxy-3-methyloxolan-2-one, (3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UHG7K52SWD
Role
alias
Source
HERB_v2
Preferred
No
Name
UHG7K52SWD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-UHG7K52SWD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UHG7K52SWD
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-c-methyl-1,4-erythronolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
大叶白头翁DA YE BAI TOU WENGCommon Pearleverlasting( C)-Erythro-saccharinic acid lactone(3R,4R)-3,4-Dihydroxy-3-methyldihydrofuran-2(3H)-one(3R,4R)-3,4-Dihydroxy-3-methyloxolan-2-one(3R,4R)-Dihydro-3,4-dihydroxy-3-methyl-2(3H)-furanone18465-71-92(3H)-Furanone, dihydro-3,4-dihydroxy-3-methyl-, (3R,4R)-2-C-Methyl-D-erythrono-1,4-lactone3,4-Dihydroxy-3-methyloxolan-2-one, (3R,4R)-UHG7K52SWDUNII-UHG7K52SWD2-c-methyl-1,4-erythronolactone
Cross References
Trusted external identifiers retained for this final record.
Cas
18465-71-9
Herb
HBIN004042HBIN005462
Npass
NPC241997
Tcmid
6026
Tcm Id
8671
Pub Chem
11126294
Tcmbank
TCMBANKIN037011TCMBANKIN003627
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3/t3-,5-/m1/s1
Mol Wt
132.115
Mol Log P
-1.3449
In Ch Ikey
OHTGZAWPVDWARE-NQXXGFSBSA-N
Tcm Name
大叶白头翁
Tcm Name2
DA YE BAI TOU WENG
Mol2 Path
/TCM_database/2007_3d_all/06027.mol2
Reference
2177, 3853
Num Hdonors
2
Tcm Name En
Common Pearleverlasting
Drug Likeness
0.4
Num Hacceptors
4
Isomeric Smiles
C[C@]1([C@@H](COC1=O)O)O
Canonical Smiles
CC1(C(COC1=O)O)O
Herb Alias Names
18465-71-92-C-Methyl-D-erythrono-1,4-lactone(3R,4R)-3,4-Dihydroxy-3-methyloxolan-2-one(3R,4R)-3,4-Dihydroxy-3-methyldihydrofuran-2(3H)-oneUHG7K52SWD( C)-Erythro-saccharinic acid lactone(3R,4R)-Dihydro-3,4-dihydroxy-3-methyl-2(3H)-furanone2(3H)-Furanone, dihydro-3,4-dihydroxy-3-methyl-, (3R,4R)-3,4-Dihydroxy-3-methyloxolan-2-one, (3R,4R)-UNII-UHG7K52SWD
Molecular Weight
132.11
Molecular Formula
C5H8O4
Molecular Formula
C5H8O4
Num Rotatable Bonds
0