IngredientID 62359
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-[(2E,4R)-4-Hydroxy-3,7-Dimethylocta-2,6-Dienoxy]-6-(Hydroxymethyl)Oxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
C22H38O12
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 62359
- Core Entity Id
- 109377
- Source Entity Count
- 1
- Preferred Name
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-[(2E,4R)-4-Hydroxy-3,7-Dimethylocta-2,6-Dienoxy]-6-(Hydroxymethyl)Oxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
- Name En
- Pubchem Id
- 16082078
- Smiles Canonical
- CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)C)O)C
- Molecular Formula
- C22H38O12
- Molecular Weight
- 494.5000
- Inchikey
- KQIHNQPLDMKXDC-LWBUHOKQSA-N
- Inchi
- InChI=1S/C22H38O12/c1-10(2)4-5-12(25)11(3)6-7-31-21-19(30)20(16(27)14(9-24)32-21)34-22-18(29)17(28)15(26)13(8-23)33-22/h4,6,12-30H,5,7-9H2,1-3H3/b11-6+/t12-,13-,14-,15-,16-,17+,18-,19-,20+,21-,22+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.4000
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 199.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-[(2E,4R)-4-Hydroxy-3,7-Dimethylocta-2,6-Dienoxy]-6-(Hydroxymethyl)Oxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-[(2E,4R)-4-Hydroxy-3,7-Dimethylocta-2,6-Dienoxy]-6-(Hydroxymethyl)Oxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT19792
Pub Chem
16082078
Itcmdb Generated
ITX-INGREDIENT-6B9546314901
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
Version
v2
Suppress
0
Molecule Formula
C22H38O12