Relationship Network
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2681
- Core Entity Id
- 6169
- Source Entity Count
- 1
- Preferred Name
- Cystine
- Name En
- Pubchem Id
- 67678
- Smiles Canonical
- C(C(C(=O)O)N)SSCC(C(=O)O)N
- Molecular Formula
- C6H12N2O4S2
- Molecular Weight
- 240.3060
- Inchikey
- LEVWYRKDKASIDU-IMJSIDKUSA-N
- Inchi
- InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+
- Isomeric Smiles
- C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
- Cas Id
- 56-89-3
- Ob Score
- 39.5820
- Mol Logp
- -0.8084
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-Amino-3-[(2R)-2-Amino-3-Hydroxy-3-Oxopropyl]Disulfanylpropanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cystine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Cystine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-Amino-3-[(2R)-2-Amino-3-Hydroxy-3-Oxopropyl]Disulfanylpropanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2-amino-3-[(2r)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-2-amino-3-[(2r)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cystine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cystine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cystine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cystine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Cystine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Cystine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-Cystine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-cystine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-cystine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-keto-propyl]disulfanyl-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-keto-propyl]disulfanyl-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]disulfanyl-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,R)-3,3'-Dithiobis(2-aminopropionicacid)
Role
alias
Source
TCMBank
Preferred
No
Name
(R,R)-3,3'-dithiobis(2-aminopropanoic acid)
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Cystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Cystine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cystine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Dithiobis-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'-Dithiodialanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-Dithiodialanine
Role
alias
Source
HERB_v2
Preferred
No
Name
30199_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
349-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
349-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
349-46-2
Role
alias
Source
TCMBank
Preferred
No
Name
56-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
56-89-3
Role
alias
Source
TCMBank
Preferred
No
Name
6020-39-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6020-39-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00491
Role
alias
Source
TCMBank
Preferred
No
Name
C5735_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
C7602_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
C8755_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16283
Role
alias
Source
TCMBank
Preferred
No
Name
Cystine (USAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Cystine D-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Cystine D-form
Role
alias
Source
TCMBank
Preferred
No
Name
Cystine D-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cystine, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cystine, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cystine, DL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cystine, DL-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cystine, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cystine, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cystine, L- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Cystine, meso-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cystine, meso-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cystine,d
Role
alias
Source
TCMBank
Preferred
No
Name
D03636
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90208952
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90208952
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 206-486-2
Role
alias
Source
TCMBank
Preferred
No
Name
Gelucystine
Role
alias
Source
TCMBank
Preferred
No
Name
KQY8R188E2
Role
alias
Source
HERB_v2
Preferred
No
Name
KQY8R188E2
Role
alias
Source
itcmdb_public
Preferred
No
Name
KX1RHN0Y0B
Role
alias
Source
HERB_v2
Preferred
No
Name
KX1RHN0Y0B
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Cysteine disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cysteine disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Cystin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cystin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Cystine (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Dicysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Dicysteine
Role
alias
Source
TCMBank
Preferred
No
Name
L-Dicysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-Diamino-beta-dithiolactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-cystine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-cystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002610
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002610
Role
alias
Source
itcmdb_public
Preferred
No
Name
Meso-cystine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Meso-cystine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesocystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00166006-01
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001268
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001252
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-KQY8R188E2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KQY8R188E2
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,beta'-Dithiodialanine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta'-Dithiodialanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
bis(beta-amino-beta-carboxyethyl) disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
cystine
Role
alias
Source
HERB_v2
Preferred
No
Name
cystine
Role
alias
Source
TCMBank
Preferred
No
Name
cystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
meso-Cystine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-Amino-3-[(2R)-2-Amino-3-Hydroxy-3-Oxopropyl]Disulfanylpropanoic AcidD-Cystine(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-keto-propyl]disulfanyl-propionic acid(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-keto-propyl]disulfanyl-propionic acid(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]disulfanyl-propanoic acid(2S)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)(R,R)-3,3'-Dithiobis(2-aminopropionicacid)(R,R)-3,3'-dithiobis(2-aminopropanoic acid)(S)-Cystine1-Cystine2-amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoic acid3,3'-Dithiobis-L-alanine3,3'-Dithiodialanine30199_FLUKA349-46-256-89-36020-39-9C00491C5735_SIGMAC7602_SIGMAC8755_SIGMACHEBI:16283Cystine (USAN)Cystine D-formCystine, D-Cystine, DL-Cystine, L-Cystine, L- (8CI)Cystine, meso-Cystine,dD03636DTXSID90208952EINECS 206-486-2GelucystineKQY8R188E2KX1RHN0Y0BL-Cysteine disulfideL-CystinL-Cystine (9CI)L-DicysteineL-alpha-Diamino-beta-dithiolactic acidL-cystineMFCD00002610Meso-cystine [MI]MesocystineNCGC00166006-01PDSP1_001268PDSP2_001252UNII-KQY8R188E2beta,beta'-Dithiodialaninebis(beta-amino-beta-carboxyethyl) disulfidemeso-Cystine
Cross References
Trusted external identifiers retained for this final record.
Cas
56-89-3
Herb
HBIN006588HBIN022516HBIN022834
Tcmid
33504
Tcmsp
MOL003955MOL004481
Sym Map
SMIT05954SMIT06399SMIT23241
Pub Chem
6767868575386991966
Tcmbank
TCMBANKIN004172TCMBANKIN057930
Etcm Ingredient
(2S)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acidCystineD-Cystine
Itcmdb Generated
ITX-INGREDIENT-5F3B35B78297ITX-INGREDIENT-C83EFA654FB6ITX-INGREDIENT-F1B51091689BITX-INGREDIENT-FE614DB396AF
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsOther ingredients
In Ch I
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Mol Wt
240.306
Cas Id
56-89-3
Smiles
C(C(C(=O)O)N)SSCC(C(=O)O)N
Mol Log P
-0.8083999999999996
Version
v1,v2v2
In Ch Ikey
LEVWYRKDKASIDU-IMJSIDKUSA-NLEVWYRKDKASIDU-QWWZWVQMSA-NLEVWYRKDKASIDU-ZXZARUISSA-N
Ob Score
39.58239.58220639.5822064873.5935918773.59359273.594
Suppress
0
Num Hdonors
4
Drug Likeness
0.336
Num Hacceptors
6
Isomeric Smiles
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)NC([C@H](C(=O)O)N)SSC[C@@H](C(=O)O)NC([C@H](C(=O)O)N)SSC[C@H](C(=O)O)N
Molecule Weight
240.34
Canonical Smiles
C(C(C(=O)O)N)SSCC(C(=O)O)N
Herb Alias Names
meso-Cystine6020-39-9Cystine, meso-MesocystineMeso-cystine [MI]UNII-KQY8R188E2(2S)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acidKQY8R188E2cystineDTXSID90208952
Molecular Weight
240.020
Molecular Weight
240.3
Molecular Formula
C6H12N2O4S2
Molecular Formula
C6H12N2O4S2
Molecular Formula
C6H12N2O4S2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.336