IngredientID 4828
3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3s)-hydroxybutanoate
C19H34O12
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4828
- Core Entity Id
- 8558
- Source Entity Count
- 1
- Preferred Name
- 3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3s)-hydroxybutanoate
- Name En
- Pubchem Id
- 23638289
- Smiles Canonical
- CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
- Molecular Formula
- C19H34O12
- Molecular Weight
- 454.4690
- Inchikey
- MLIAQAVEASULJH-CIRMENPFSA-N
- Inchi
- InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10-,11+,13-,14+,15-,16+,17+,18-,19+/m0/s1
- Isomeric Smiles
- CCCCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.6119
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3s)-hydroxybutanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-alpha-l-arabinopyranosyl-(1→6)-beta-d-gluco-pyranoside of butyl(3s)-hydroxybutanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009066
Tcmid
1563
Pub Chem
23638289
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10-,11+,13-,14+,15-,16+,17+,18-,19+/m0/s1
Mol Wt
454.4690000000001
Mol Log P
-2.611899999999995
In Ch Ikey
MLIAQAVEASULJH-CIRMENPFSA-N
Num Hdonors
6
Drug Likeness
0.149
Num Hacceptors
12
Isomeric Smiles
CCCCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
Canonical Smiles
CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
Molecular Formula
C19H34O12
Num Rotatable Bonds
10