ITCMDBv1
IngredientID 2003

2-hydroxybut-3-enyl glucosinolate

C11H19NO10S2

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2003
Core Entity Id
5415
Source Entity Count
1
Preferred Name
2-hydroxybut-3-enyl glucosinolate
Name En
Pubchem Id
9888761
Smiles Canonical
C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula
C11H19NO10S2
Molecular Weight
389.4040
Inchikey
MYHSVHWQEVDFQT-JOOHCUNXSA-N
Inchi
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5?,6-,8-,9+,10-,11+/m1/s1
Isomeric Smiles
C=CC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.4106
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
0.0890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-Hydroxybut-3-enyl glucosinolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxybut-3-enyl glucosinolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxybut-3-enyl glucosinolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxybut-3-enyl glucosinolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Thio-beta-D-glucopyranose 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Thio-beta-D-glucopyranose 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybut-3-enylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxybut-3-enylglucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxybut-3-enylglucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
31362-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
31362-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Pentenohydroximate NO-(hydrogen sulfate)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Pentenohydroximate NO-(hydrogen sulfate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
HBEG
Role
alias
Source
HERB_v2
Preferred
No
Name
HBEG
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Thio-beta-D-glucopyranose 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)2-Hydroxybut-3-enylglucosinolate31362-92-24-Pentenohydroximate NO-(hydrogen sulfate)HBEG[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioatebeta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005786
Tcmid
398169862
Pub Chem
9888761
Tcmbank
TCMBANKIN042657
Etcm Ingredient
2-Hydroxybut-3-enyl glucosinolate
Itcmdb Generated
ITX-INGREDIENT-EE11AE7F9C6D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5?,6-,8-,9+,10-,11+/m1/s1
Mol Wt
389.4040000000001
Smiles
C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-2.410599999999999
In Ch Ikey
MYHSVHWQEVDFQT-JOOHCUNXSA-N
Mol2 Path
/TCM_database/2007_3d_all/09863.mol2
Reference
660
Num Hdonors
6
Drug Likeness
0.089
Num Hacceptors
11
Isomeric Smiles
C=CC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
31362-92-22-Hydroxybut-3-enylglucosinolate4-Pentenohydroximate NO-(hydrogen sulfate)[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxypent-4-enimidothioate1-Thio-beta-D-glucopyranose 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)beta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate)HBEG
Molecular Weight
373.070
Molecular Weight
389.4 g/mol
Molecular Formula
C11H19NO11S
Molecular Formula
C11H19NO10S2
Molecular Formula
C11H19NO10S2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.581
Quantitative Estimate Of Drug Likeness（Qed）
0.087