ITCMDBv1
IngredientID 33704

Sphingomyelin

C41H81N2O6P

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 9Ingredient: 1Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33704
Core Entity Id
40659
Source Entity Count
1
Preferred Name
Sphingomyelin
Name En
Pubchem Id
53481366
Smiles Canonical
CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCC)O
Molecular Formula
C41H81N2O6P
Molecular Weight
729.0810
Inchikey
FZMKZVXNTLAHFD-RTEXEOPXSA-N
Inchi
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,32,34,39-40,44H,6-15,17,19-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b18-16-,34-32+/t39-,40+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC)O
Cas Id
85187-10-6
Ob Score
0.3110
Mol Logp
10.3347
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
37
Drug Likeness
0.0290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sphingomyelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sphingomyelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sphingomyelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sphingomyelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sphingomyelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4E)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]oxy}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4E)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]oxy}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:86086
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:86086
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(11Z-octadecenoyl)-sphing-4-enine-1-phosphocholine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(11Z-octadecenoyl)-sphing-4-enine-1-phosphocholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(11Z)-octadecenoyl]-sphingosine-1-phosphocholine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(11Z)-octadecenoyl]-sphingosine-1-phosphocholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27158884
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27158884
Role
alias
Source
itcmdb_public
Preferred
No
Name
SM(d18:1/18:1(11Z))
Role
alias
Source
HERB_v2
Preferred
No
Name
SM(d18:1/18:1(11Z))
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sphingomyelin (d18:1/18:1(11Z))
Role
alias
Source
HERB_v2
Preferred
No
Name
Sphingomyelin (d18:1/18:1(11Z))
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium(2S,3R,4E)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]oxy}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphateCHEBI:86086N-(11Z-octadecenoyl)-sphing-4-enine-1-phosphocholineN-[(11Z)-octadecenoyl]-sphingosine-1-phosphocholineQ27158884SM(d18:1/18:1(11Z))Sphingomyelin (d18:1/18:1(11Z))

Cross References

Trusted external identifiers retained for this final record.

Cas
85187-10-6
Herb
HBIN044506
Npass
NPC259726
Tcmid
20139
Tcmsp
MOL008253MOL012938
Sym Map
SMIT09567
Pub Chem
53481366
Tcmbank
TCMBANKIN032814
Etcm Ingredient
sphingomyelin
Itcmdb Generated
ITX-INGREDIENT-B5072C63B3B8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,32,34,39-40,44H,6-15,17,19-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b18-16-,34-32+/t39-,40+/m0/s1
Mol Wt
729.0809999999996
Cas Id
85187-10-6
Smiles
CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCC)O
Mol Log P
10.3347
Version
v1,v2
In Ch Ikey
FZMKZVXNTLAHFD-RTEXEOPXSA-N
Ob Score
0.3110.3113966960.311397
Suppress
0
Num Hdonors
2
Drug Likeness
0.029
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC)O
Molecule Weight
493.73
Canonical Smiles
CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCC)O
Herb Alias Names
SM(d18:1/18:1(11Z))Sphingomyelin (d18:1/18:1(11Z))N-[(11Z)-octadecenoyl]-sphingosine-1-phosphocholineCHEBI:86086N-(11Z-octadecenoyl)-sphing-4-enine-1-phosphocholineQ27158884(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium(2S,3R,4E)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]oxy}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Molecular Weight
284.110
Molecular Weight
493.73
Molecular Formula
C9H21N2O6P
Molecular Formula
C41H81N2O6P
Num Rotatable Bonds
37
Fda Maximum Daily Dose (Fdamdd)
0.755
Quantitative Estimate Of Drug Likeness（Qed）
0.281