IngredientID 2661
(2s)-1-o-(9z,12z-octadeca-dien-noyl)-3-o-beta-d-galactopyranosyl-glycerol
C27H48O9
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2661
- Core Entity Id
- 6146
- Source Entity Count
- 1
- Preferred Name
- (2s)-1-o-(9z,12z-octadeca-dien-noyl)-3-o-beta-d-galactopyranosyl-glycerol
- Name En
- Pubchem Id
- 98065610
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C27H48O9
- Molecular Weight
- 516.6720
- Inchikey
- LBHUIJRTHBBWHP-LFYXQWSISA-N
- Inchi
- InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22+,24-,25-,26+,27+/m0/s1
- Isomeric Smiles
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5205
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2s)-1-o-(9z,12z-octadeca-dien-noyl)-3-o-beta-d-galactopyranosyl-glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-1-o-(9z,12z-octadeca-dien-noyl)-3-o-beta-d-galactopyranosyl-glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006568
Tcmid
15930
Pub Chem
98065610
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22+,24-,25-,26+,27+/m0/s1
Mol Wt
516.6720000000001
Mol Log P
2.520500000000002
In Ch Ikey
LBHUIJRTHBBWHP-LFYXQWSISA-N
Num Hdonors
5
Drug Likeness
0.094
Num Hacceptors
9
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula
C27H48O9
Num Rotatable Bonds
20