Showing metabocard for Phospholipid olefinic fatty acid (MMDBc0031943)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:55:58 UTC
Update Date2022-08-31 18:26:40 UTC
Metabolite IDMMDBc0031943
Metabolite Identification
Common NamePhospholipid olefinic fatty acid
DescriptionAny fatty acid containing at least one C=C double bond
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb327fd130>

 
  Mrv1533006081517382D          
 
 12 12  0  0  1  0            999 V2000
   12.2351   -9.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9404   -8.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2351   -9.8750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5298   -8.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -9.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9404   -7.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404  -10.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5259  -10.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -9.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3623   -8.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404  -11.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660  -10.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb327fd130>

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3D SDF for #<Metabolite:0x00007fdb327fd130>
 
  Mrv1533006081517382D          
 
 12 12  0  0  1  0            999 V2000
   12.2351   -9.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9404   -8.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2351   -9.8750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5298   -8.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -9.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9404   -7.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404  -10.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5259  -10.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -9.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3623   -8.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9404  -11.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660  -10.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031943

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
JXAOTICXQLILTC-CDRYSYESSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.172

> <EXACT_MASS>
179.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.541514486905832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.8888914486666666

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.215893017862133

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.500621515094501

> <JCHEM_PKA_STRONGEST_BASIC>
8.285903272343596

> <JCHEM_POLAR_SURFACE_AREA>
127.17000000000002

> <JCHEM_REFRACTIVITY>
37.4325

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scyllo-inosamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb327fd130>
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PDB for #<Metabolite:0x00007fdb327fd130>
HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      22.839 -16.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.155 -16.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.839 -18.433   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      21.522 -16.129   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.493 -16.893   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      24.155 -14.610   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.155 -19.211   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.515 -19.190   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.493 -18.433   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.810 -16.129   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      24.155 -20.730   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.817 -19.190   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    3                                                            
CONECT    9    5   12    7                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdb327fd130>
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SMILES for #<Metabolite:0x00007fdb327fd130>
N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007fdb327fd130>
InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-
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Synonyms
ValueSource
(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentolChEBI
(1R,2S,3R,4R,5S,6S)-6-Aminocyclohexane-1,2,3,4,5-pentolChEBI
Scyllo-inosamineChEBI
Molecular FormulaC6H13NO5
Average Mass179.172
Monoisotopic Mass179.079372523
IUPAC Name(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol
Traditional Namescyllo-inosamine
CAS Registry NumberNot Available
SMILES
N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-
InChI KeyJXAOTICXQLILTC-CDRYSYESSA-N