IngredientID 29046

Vitamin b15

C10H19NO8

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29046
Core Entity Id: 35470
Source Entity Count: 1
Preferred Name: Vitamin b15
Name En
Pubchem Id: 12358696
Smiles Canonical: C([H])(C(=O)OC([H])([H])[C@]([H])([C@]([H])(O[H])[C@@]([H])([C@@]([H])(C(=O)O[H])O[H])O[H])O[H])(N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])(C([H])([H])[H])C([ H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
Molecular Formula: C10H19NO8
Molecular Weight: 281.2610
Inchikey: ZQTHOIGMSJMBLM-BUJSFMDZSA-N
Inchi: InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1
Isomeric Smiles: CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
Cas Id: 13149-69-4
Ob Score: 10.0770
Mol Logp: -3.3806
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.2870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pangamic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vitamin B15

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

PANGAMIC ACID

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

PANGAMIC ACID

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pangamic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pangamic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pangamic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vitamin B15

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vitamin B15

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Vitamin B15

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vitamin b15

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitamin b15

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

米皮糠

Role

TCM_name

Source

TCMBank

Preferred

Name

MI PI KANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rice Spermoderm

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-6-[2,2-bis(di(propan-2-yl)amino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-6-[2,2-bis(di(propan-2-yl)amino)ethanoyloxy]-2,3,4,5-tetrahydroxy-hexanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-6-[2,2-bis(diisopropylamino)-1-oxoethoxy]-2,3,4,5-tetrahydroxyhexanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-6-[2,2-bis(diisopropylamino)acetyl]oxy-2,3,4,5-tetrahydroxy-hexanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

12770-30-8

Role

alias

Source

itcmdb_public

Preferred

Name

12770-30-8

Role

alias

Source

HERB_v2

Preferred

Name

13149-69-4

Role

alias

Source

TCMBank

Preferred

Name

14513-57-6

Role

alias

Source

TCMBank

Preferred

Name

20858-86-0

Role

alias

Source

HERB_v2

Preferred

Name

20858-86-0

Role

alias

Source

itcmdb_public

Preferred

Name

6-(Bis(bis(isopropyl)amino)acetate)-D-gluconic acid

Role

alias

Source

TCMBank

Preferred

Name

D-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate)

Role

alias

Source

TCMBank

Preferred

Name

DTXSID70883201

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70883201

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl-amino-acetylgluconic acid

Role

alias

Source

TCMBank

Preferred

Name

EINECS 236-088-4

Role

alias

Source

TCMBank

Preferred

Name

Gluconic acid, 6-(bis(diisopropylamino)acetate)

Role

alias

Source

TCMBank

Preferred

Name

Kyselina pangamova [Czech]

Role

alias

Source

TCMBank

Preferred

Name

MPQ53A9F5C

Role

alias

Source

itcmdb_public

Preferred

Name

MPQ53A9F5C

Role

alias

Source

HERB_v2

Preferred

Name

PANGAMIC ACID [MART.]

Role

alias

Source

HERB_v2

Preferred

Name

PANGAMIC ACID [MART.]

Role

alias

Source

itcmdb_public

Preferred

Name

PANGAMIC ACID [MI]

Role

alias

Source

HERB_v2

Preferred

Name

PANGAMIC ACID [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

PANGAMIC ACID [WHO-DD]

Role

alias

Source

itcmdb_public

Preferred

Name

PANGAMIC ACID [WHO-DD]

Role

alias

Source

HERB_v2

Preferred

Name

UNII-MPQ53A9F5C

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-MPQ53A9F5C

Role

alias

Source

HERB_v2

Preferred

Name

Vitamin B15

Role

alias

Source

HERB_v2

Preferred

Name

Vitamin B15

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Pangamic Acid米皮糠MI PI KANGRice Spermoderm(2R,3S,4R,5R)-6-[2,2-bis(di(propan-2-yl)amino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid(2R,3S,4R,5R)-6-[2,2-bis(di(propan-2-yl)amino)ethanoyloxy]-2,3,4,5-tetrahydroxy-hexanoic acid(2R,3S,4R,5R)-6-[2,2-bis(diisopropylamino)-1-oxoethoxy]-2,3,4,5-tetrahydroxyhexanoic acid(2R,3S,4R,5R)-6-[2,2-bis(diisopropylamino)acetyl]oxy-2,3,4,5-tetrahydroxy-hexanoic acid(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid12770-30-813149-69-414513-57-620858-86-06-(Bis(bis(isopropyl)amino)acetate)-D-gluconic acidD-Gluconic acid, 6-(bis(1-methylethyl)amino)acetate)DTXSID70883201Dimethyl-amino-acetylgluconic acidEINECS 236-088-4Gluconic acid, 6-(bis(diisopropylamino)acetate)Kyselina pangamova [Czech]MPQ53A9F5CPANGAMIC ACID [MART.]PANGAMIC ACID [MI]PANGAMIC ACID [WHO-DD]UNII-MPQ53A9F5C

Cross References

Trusted external identifiers retained for this final record.

Cas

13149-69-4

Herb

HBIN038760HBIN048041

Tcmid

22541

Tcmsp

MOL005389

Sym Map

SMIT07159SMIT27413

Pub Chem

123586964593420383182

Tcmbank

TCMBANKIN021134TCMBANKIN025919TCMBANKIN051575

Etcm Ingredient

PANGAMIC ACIDVitamin B15

Itcmdb Generated

ITX-INGREDIENT-04E3CBC59574ITX-INGREDIENT-1CB86AF7EEFFITX-INGREDIENT-2B83D6D4DC0AITX-INGREDIENT-2D0BDCE08511

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1

Mol Wt

281.261

Cas Id

13149-69-4

Smiles

C([H])(C(=O)OC([H])([H])[C@]([H])([C@]([H])(O[H])[C@@]([H])([C@@]([H])(C(=O)O[H])O[H])O[H])O[H])(N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])(C([H])([H])[H])C([ H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]CC(C)N(C(C)C)C(C(=O)OCC(C(C(C(C(=O)O)O)O)O)O)N(C(C)C)C(C)C

Mol Log P

-3.380599999999997

Version

v1,v2v2

In Ch Ikey

ZQTHOIGMSJMBLM-BUJSFMDZSA-N

Ob Score

10.07710.0772028310.077203

Suppress

Tcm Name

米皮糠

Tcm Name2

MI PI KANG

Mol2 Path

/TCM_database/2003_3d_all/8911.mol2

Reference

Num Hdonors

Tcm Name En

Rice Spermoderm

Drug Likeness

0.287

Num Hacceptors

Isomeric Smiles

CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O

Molecule Weight

436.62

Canonical Smiles

CN(C)CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O

Herb Alias Names

Vitamin B1520858-86-0UNII-MPQ53A9F5CMPQ53A9F5CPANGAMIC ACID [MI](2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acidPANGAMIC ACID [MART.]PANGAMIC ACID [WHO-DD]DTXSID7088320112770-30-8

Molecular Weight

436.280

Molecular Weight

436.5 g/mol436.54

Molecular Formula

C20H40N2O8

Molecular Formula

C20H40N2O8

Molecular Formula

C10H19NO8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.181