IngredientID 38309

1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

C81H158O17P2

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Herb: 2Ingredient: 1Target: 17Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38309
Core Entity Id: 63641
Source Entity Count: 1
Preferred Name: 1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol
Name En
Pubchem Id: 449005
Smiles Canonical: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
Molecular Formula: C81H158O17P2
Molecular Weight: 1466.0860
Inchikey: XVTUQDWPJJBEHJ-KZCWQMDCSA-N
Inchi: InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1
Isomeric Smiles: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
Cas Id
Ob Score: 12.8959
Mol Logp: 24.5705
Num H Donors: 3
Num H Acceptors: 15
Num Rotatable Bonds: 82
Drug Likeness: 0.0220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1',3'-Bis(1,2-Diacyl-Sn-Glycero-3-Phospho)-Sn-Glycerol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,1'2,2'-tetra-dodecanoyl cardiolipin

Role

alias

Source

itcmdb_public

Preferred

Name

1,1'2,2'-tetra-dodecanoylcardiolipin

Role

alias

Source

HERB_v2

Preferred

Name

1,1'2,2'-tetrastearoylcardiolipin

Role

alias

Source

HERB_v2

Preferred

Name

1,1'2,2'-tetrastearoylcardiolipin

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:62861

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:62861

Role

alias

Source

itcmdb_public

Preferred

Name

CL(1'-[18:0/18:0],3'-[18:0/18:0])

Role

alias

Source

HERB_v2

Preferred

Name

CL(1'-[18:0/18:0],3'-[18:0/18:0])

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R)-1-[[[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] octadecanoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R)-1-[[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] octadecanoate

Role

alias

Source

TCMBank

Preferred

Name

octadecanoic acid [(1R)-1-[[[3-[[(2R)-2,3-bis(1-oxooctadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxymethyl]-2-(1-oxooctadecoxy)ethyl] ester

Role

alias

Source

TCMBank

Preferred

Name

stearic acid [(1R)-1-[[[3-[[(2R)-2,3-distearoyloxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-stearoyloxy-ethyl] ester

Role

alias

Source

TCMBank

Preferred

Name

tetra-dodecanoyl cardiolipin

Role

alias

Source

itcmdb_public

Preferred

Name

tetra-dodecanoylcardiolipin

Role

alias

Source

HERB_v2

Preferred

Name

tetrastearoylcardiolipin

Role

alias

Source

HERB_v2

Preferred

Name

tetrastearoylcardiolipin

Role

alias

Source

itcmdb_public

Preferred

Name

Cardiolipin

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

1,1'2,2'-tetra-dodecanoyl cardiolipin1,1'2,2'-tetra-dodecanoylcardiolipin1,1'2,2'-tetrastearoylcardiolipinCHEBI:62861CL(1'-[18:0/18:0],3'-[18:0/18:0])[(1R)-1-[[[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] octadecanoate[(2R)-1-[[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] octadecanoateoctadecanoic acid [(1R)-1-[[[3-[[(2R)-2,3-bis(1-oxooctadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxymethyl]-2-(1-oxooctadecoxy)ethyl] esterstearic acid [(1R)-1-[[[3-[[(2R)-2,3-distearoyloxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-stearoyloxy-ethyl] estertetra-dodecanoyl cardiolipintetra-dodecanoylcardiolipintetrastearoylcardiolipinCardiolipin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN001142HBIN019731

Npass

NPC61449

Tcmid

33091

Tcmsp

MOL010302

Sym Map

SMIT11361

Pub Chem

449005

Tcmbank

TCMBANKIN018882TCMBANKIN008052

Etcm Ingredient

1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol

Itcmdb Generated

ITX-INGREDIENT-13EC1AA0CD90

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1

Mol Wt

1466.086

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

Mol Log P

24.57050000000003

Version

v1,v2

In Ch Ikey

XVTUQDWPJJBEHJ-KZCWQMDCSA-N

Ob Score

12.895850812.89585112.896

Suppress

Num Hdonors

Drug Likeness

0.022

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

Molecule Weight

1466.33

Canonical Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

Herb Alias Names

tetrastearoylcardiolipintetrastearoyl cardiolipintetra-dodecanoylcardiolipintetra-dodecanoyl cardiolipin1,1'2,2'-tetrastearoylcardiolipin1,1'2,2'-tetrastearoyl cardiolipin1,1'2,2'-tetra-dodecanoylcardiolipin1,1'2,2'-tetra-dodecanoyl cardiolipinCHEBI:62861CL(1'-[18:0/18:0],3'-[18:0/18:0])

Molecular Weight

1465.100

Molecular Weight

1466.33

Molecular Formula

C81H158O17P2

Molecular Formula

C81H158O17P2

Molecular Formula

C81H158O17P2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.604

Quantitative Estimate Of Drug Likeness（Qed）

0.026