ITCMDBv1
IngredientID 10227

Alpha:alpha-diolein

C39H72O5

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10227
Core Entity Id
14528
Source Entity Count
1
Preferred Name
Alpha:alpha-diolein
Name En
Pubchem Id
5316908
Smiles Canonical
C([H])([H])(C([H])(O[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])[H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H]) C([H])([H])[H]
Molecular Formula
C39H72O5
Molecular Weight
621.0000
Inchikey
DRAWQKGUORNASA-XPWSMXQVSA-N
Inchi
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC
Cas Id
Ob Score
Mol Logp
11.5087
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
34
Drug Likeness
0.0440
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Alpha:alpha-diolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha:alpha-diolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha:alpha-Diolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha:alpha-Diolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芒果核
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MANG GUO HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mango Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Di(trans-9-octadecenoyl)glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Di(trans-9-octadecenoyl)glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dielaidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dielaidin
Role
alias
Source
HERB_v2
Preferred
No
Name
25637-84-7
Role
alias
Source
HERB_v2
Preferred
No
Name
25637-84-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Octadecenoic acid, 2-hydroxy-1,3-propanediyl ester, (9E,9'E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Octadecenoic acid, 2-hydroxy-1,3-propanediyl ester, (9E,9'E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
98168-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
98168-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2733309
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2733309
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3189381
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3189381
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

芒果核MANG GUO HEMango Seed1,3-Di(trans-9-octadecenoyl)glycerol1,3-Dielaidin25637-84-79-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol9-Octadecenoic acid, 2-hydroxy-1,3-propanediyl ester, (9E,9'E)-98168-52-6SCHEMBL2733309SCHEMBL3189381[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015354
Npass
NPC277597
Tcmid
1424258326430
Sym Map
SMIT14324
Pub Chem
5316908
Tcmbank
TCMBANKIN033251
Etcm Ingredient
alpha:alpha-Diolein
Itcmdb Generated
ITX-INGREDIENT-4806BD78C73CITX-INGREDIENT-B6DA1ED514D4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+
Mol Wt
620.9999999999999
Smiles
C([H])([H])(C([H])(O[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])[H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H]) C([H])([H])[H]
Mol Log P
11.50869999999999
In Ch Ikey
DRAWQKGUORNASA-XPWSMXQVSA-N
Tcm Name
芒果核
Tcm Name2
MANG GUO HE
Mol2 Path
/TCM_database/2003_3d_all/2548.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Mango Seed
Drug Likeness
0.044
Num Hacceptors
5
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
Herb Alias Names
1,3-Dielaidin98168-52-6[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate9-Octadecenoic acid, 2-hydroxy-1,3-propanediyl ester, (9E,9'E)-9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol25637-84-71,3-Di(trans-9-octadecenoyl)glycerolSCHEMBL2733309SCHEMBL3189381
Molecular Weight
620.540
Molecular Formula
C39H72O5
Molecular Formula
C39H72O5
Molecular Formula
C39H72O5
Num Rotatable Bonds
34
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.044