IngredientID 2688
[(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9z,12z)-octadeca-9,12-dienoate
C33H58O14
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2688
- Core Entity Id
- 6176
- Source Entity Count
- 1
- Preferred Name
- [(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9z,12z)-octadeca-9,12-dienoate
- Name En
- Pubchem Id
- 10009754
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
- Molecular Formula
- C33H58O14
- Molecular Weight
- 678.8130
- Inchikey
- UHISGSDYAIIBMO-UMLSMIIMSA-N
- Inchi
- InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/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[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
- Cas Id
- 88168-90-5
- Ob Score
- 22.7760
- Mol Logp
- 0.3447
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(2S)-2-Hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Propyl] (9Z,12Z)-Octadeca-9,12-Dienoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9Z,12Z)-octadeca-9,12-dienoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9z,12z)-octadeca-9,12-dienoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9z,12z)-octadeca-9,12-dienoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((2S)-2-hydroxy-3-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxypropyl) (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9Z,12Z)-octadeca-9,12-dienoic acid [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(9Z,12Z)-octadeca-9,12-dienoic acid [(2S)-2-hydroxy-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]propyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z,12Z)-octadeca-9,12-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z,12Z)-octadeca-9,12-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
88168-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
88168-90-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184627
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184627
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201316111
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201316111
Role
alias
Source
HERB_v2
Preferred
No
Name
Gingerglycolipid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gingerglycolipid B
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-alpha-D-galactopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-alpha-D-galactopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12-octadecadienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12-octadecadienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z))-
Role
alias
Source
HERB_v2
Preferred
No
Name
gingerglycolipid b
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
((2S)-2-hydroxy-3-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxypropyl) (9Z,12Z)-octadeca-9,12-dienoate(9Z,12Z)-octadeca-9,12-dienoic acid [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] ester(9Z,12Z)-octadeca-9,12-dienoic acid [(2S)-2-hydroxy-3-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]propyl] ester2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z,12Z)-octadeca-9,12-dienoic acid88168-90-5CHEBI:184627DTXSID201316111Gingerglycolipid B[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoatebeta-D-Galactopyranoside, (2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-alpha-D-galactopyranosyl-beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12-octadecadienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z))-
Cross References
Trusted external identifiers retained for this final record.
Cas
88168-90-5
Herb
HBIN006595HBIN027667
Tcmid
8391
Tcmsp
MOL002463
Sym Map
SMIT04692
Tcm Id
406519874
Pub Chem
10009754
Tcmbank
TCMBANKIN035584TCMBANKIN040710
Etcm Ingredient
Gingerglycolipid B
Itcmdb Generated
ITX-INGREDIENT-DA36F874B2DC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
Mol Wt
678.8130000000007
Cas Id
88168-90-5
Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Mol Log P
0.3447000000000014
Version
v1,v2
In Ch Ikey
UHISGSDYAIIBMO-UMLSMIIMSA-N
Ob Score
22.77622.7761335122.776134
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/08392.mol2
Reference
2199
Num Hdonors
8
Drug Likeness
0.041
Num Hacceptors
14
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[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
Molecule Weight
678.91
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Herb Alias Names
Gingerglycolipid B88168-90-5[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoatebeta-D-Galactopyranoside, (2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-alpha-D-galactopyranosyl-beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12-octadecadienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z))-((2S)-2-hydroxy-3-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxypropyl) (9Z,12Z)-octadeca-9,12-dienoate2-Hydroxy-3-((3,4,5-trihydroxy-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)propyl (9Z,12Z)-octadeca-9,12-dienoic acid2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoic acidCHEBI:184627DTXSID201316111
Molecular Weight
678.380
Molecular Weight
678.81
Molecular Formula
C33H58O14
Molecular Formula
C33H58O14
Molecular Formula
C33H58O14
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.041