IngredientID 2652
(2s)-1,2,6'-tri-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosylglycerol
C63H102O11
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2652
- Core Entity Id
- 6136
- Source Entity Count
- 1
- Preferred Name
- (2s)-1,2,6'-tri-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosylglycerol
- Name En
- Pubchem Id
- 101361941
- Smiles Canonical
- CCC=CCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)O)O)O
- Molecular Formula
- C63H102O11
- Molecular Weight
- 1035.4980
- Inchikey
- QQGVNVSYEVFKPN-ZNKVCJFSSA-N
- Inchi
- InChI=1S/C63H102O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(64)70-52-55(73-59(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-72-63-62(69)61(68)60(67)56(74-63)54-71-58(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,55-56,60-63,67-69H,4-6,13-15,22-24,31-54H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t55?,56-,60-,61+,62-,63-/m1/s1
- Isomeric Smiles
- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 14.5773
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 47
- Drug Likeness
- 0.0230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2s)-1,2,6'-tri-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosylglycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-1,2,6'-tri-o-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]-3-o-beta-d-galactopyranosylglycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006560
Tcmid
21967
Pub Chem
101361941
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C63H102O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(64)70-52-55(73-59(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-72-63-62(69)61(68)60(67)56(74-63)54-71-58(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,55-56,60-63,67-69H,4-6,13-15,22-24,31-54H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t55?,56-,60-,61+,62-,63-/m1/s1
Mol Wt
1035.497999999999
Mol Log P
14.57729999999997
In Ch Ikey
QQGVNVSYEVFKPN-ZNKVCJFSSA-N
Num Hdonors
3
Drug Likeness
0.023
Num Hacceptors
11
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O)O)O
Canonical Smiles
CCC=CCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)O)O)O
Molecular Formula
C63H102O11
Num Rotatable Bonds
47