MiMeDB: Showing metabocard for Lactariamide B (MMDBc0019459)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:31:18 UTC

Update Date

2022-12-15 22:51:45 UTC

Metabolite ID

MMDBc0019459

Metabolite Identification

Common Name

Lactariamide B

Description

Lactariamide B belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Lactariamide B is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920362D          

 48 47  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    8.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 27  2  0  0  0  0
 31 26  1  0  0  0  0
 33  3  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 34 32  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 36  1  0  0  0  0
 34 38  1  1  0  0  0
 38 37  2  0  0  0  0
 39 32  1  0  0  0  0
 35 40  1  1  0  0  0
 36 41  1  1  0  0  0
 37 42  1  4  0  0  0
 43 27  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 34 46  1  1  0  0  0
 35 47  1  6  0  0  0
 36 48  1  1  0  0  0
M  END


  Mrv1652305221920362D          

 48 47  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    8.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 27  2  0  0  0  0
 31 26  1  0  0  0  0
 33  3  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 34 32  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 36  1  0  0  0  0
 34 38  1  1  0  0  0
 38 37  2  0  0  0  0
 39 32  1  0  0  0  0
 35 40  1  1  0  0  0
 36 41  1  1  0  0  0
 37 42  1  4  0  0  0
 43 27  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 34 46  1  1  0  0  0
 35 47  1  6  0  0  0
 36 48  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019459

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CC\C([H])=C(/C)CCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)[C@]([H])(O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+/t34-,35+,36+/m0/s1

> <INCHI_KEY>
SFUUTBQJLKKRBN-ZLUXHSFOSA-N

> <FORMULA>
C37H71NO4

> <MOLECULAR_WEIGHT>
593.9639

> <EXACT_MASS>
593.538309765

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.39982913556759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanimidic acid

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
11.584470295000001

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.930618082224878

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285890167576109

> <JCHEM_PKA_STRONGEST_BASIC>
2.0542646722840603

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
182.39020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.173  28.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.175  19.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.507  27.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.507  26.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.840  25.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.840  23.966   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.174  23.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.174  21.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.175  14.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.508  20.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.175  16.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.509  13.956   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.508  19.346   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.842  17.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.509  12.416   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.842  18.576   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      37.509   9.336   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      40.176   7.796   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      40.176  12.416   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.175  11.646   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      38.843  14.726   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      33.508  16.266   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      37.509  10.876   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      40.176  10.876   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      38.843  13.186   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      34.842  10.876   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   33                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   19                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   11   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   26                                                       
CONECT   23   25   27                                                       
CONECT   24   21   28                                                       
CONECT   25   23   29                                                       
CONECT   26   22   31                                                       
CONECT   27   23   30   43                                                  
CONECT   28   24   33                                                       
CONECT   29   25   33   44                                                  
CONECT   30   27   35   45                                                  
CONECT   31   26   36                                                       
CONECT   32   34   39                                                       
CONECT   33    3   28   29                                                  
CONECT   34   32   35   38   46                                             
CONECT   35   30   34   40   47                                             
CONECT   36   31   37   41   48                                             
CONECT   37   36   38   42                                                  
CONECT   38   34   37                                                       
CONECT   39   32                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   27                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   36                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₇₁NO₄

Average Mass

593.9639

Monoisotopic Mass

593.538309765

IUPAC Name

(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanimidic acid

Traditional Name

(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(CC\C([H])=C(/C)CCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)[C@]([H])(O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+/t34-,35+,36+/m0/s1

InChI Key

SFUUTBQJLKKRBN-ZLUXHSFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	9.14	ALOGPS
logP	11.58	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	182.39 m³·mol⁻¹	ChemAxon
Polarizability	78.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06vl-0045090000-75852def5ca55f7f8027	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-1293070000-47fb9b35cd62fc06853e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-1592000000-4c54e25ffbb2d476f61d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0042090000-e6d345a2dca89d9c29db	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fkc-0093030000-a4605315ec0d62760ab3	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7091000000-df2886b116849d3167cb	2016-08-03	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	4	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Agaricus bisporus	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018577

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Lactariamide B (MMDBc0019459)

MOL for #<Metabolite:0x00007fece8498900>

3D MOL for #<Metabolite:0x00007fece8498900>

3D SDF for #<Metabolite:0x00007fece8498900>

3D-SDF for #<Metabolite:0x00007fece8498900>

PDB for #<Metabolite:0x00007fece8498900>

3D PDB for #<Metabolite:0x00007fece8498900>

SMILES for #<Metabolite:0x00007fece8498900>

INCHI for #<Metabolite:0x00007fece8498900>

Structure for #<Metabolite:0x00007fece8498900>

3D Structure for #<Metabolite:0x00007fece8498900>