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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:30:15 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039954

Secondary Accession Numbers

HMDB39954

Metabolite Identification

Common Name

Macamide B

Description

Macamide B belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, macamide b is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on Macamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039954
     RDKit          3D
Macamide B
 64 64  0  0  0  0  0  0  0  0999 V2000
   10.3642    1.5061    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609    1.3918    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    0.4494    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.2819    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -0.2798    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -0.4005    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -0.9566   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -1.0763   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.2360   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.0410   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.5420   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.7158   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.5474   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.3328   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.5762   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -0.7549   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.1339   -1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -1.5720    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569   -1.6924    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2491   -0.5184    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.3547    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9733    0.7379    3.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388    1.6572    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    1.5315    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8191    0.4085    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8376    1.7168   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    0.6754    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    2.4444    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.9936   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    2.3729    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.5355    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    0.8496    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.4819    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.1971    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    0.3763   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -1.3136   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.9924    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    0.6559    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.9363   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.3066   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -1.5439   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.7958   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.9511   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    0.6986    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.6984    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.9912   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.0287   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.5958   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.4807   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.2306   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.1870   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.1548   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.0073   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.3541   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -1.5706   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.1229    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -2.0946    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068   -2.6055    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404   -1.8301   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8714   -1.0944    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442    0.8843    4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0542    2.5261    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9361    2.2648    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058    0.3515   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
M  END


  Mrv0541 02241221072D          

 25 25  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039954

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)

> <INCHI_KEY>
MLGPKWUKOQAAGI-UHFFFAOYSA-N

> <FORMULA>
C23H39NO

> <MOLECULAR_WEIGHT>
345.5619

> <EXACT_MASS>
345.303164875

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95004578277076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzylhexadecanamide

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
7.397789347000001

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.040594954100634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.51904537394741

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
108.4151

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzylhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039954
     RDKit          3D
Macamide B
 64 64  0  0  0  0  0  0  0  0999 V2000
   10.3642    1.5061    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609    1.3918    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    0.4494    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.2819    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -0.2798    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -0.4005    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -0.9566   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -1.0763   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.2360   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.0410   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.5420   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.7158   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.5474   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.3328   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.5762   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -0.7549   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.1339   -1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -1.5720    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569   -1.6924    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2491   -0.5184    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.3547    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9733    0.7379    3.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388    1.6572    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    1.5315    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8191    0.4085    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8376    1.7168   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    0.6754    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    2.4444    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.9936   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    2.3729    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.5355    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    0.8496    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.4819    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.1971    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    0.3763   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -1.3136   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.9924    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    0.6559    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.9363   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.3066   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -1.5439   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.7958   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.9511   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    0.6986    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.6984    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.9912   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.0287   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.5958   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.4807   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.2306   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.1870   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.1548   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.0073   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.3541   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -1.5706   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.1229    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -2.0946    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068   -2.6055    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404   -1.8301   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8714   -1.0944    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442    0.8843    4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0542    2.5261    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9361    2.2648    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058    0.3515   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      32.008 -21.560   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0039954
HETATM    1  C1  UNL     1      10.364   1.506   0.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.861   1.392   0.385  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.380   0.449   1.464  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.881   0.282   1.423  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.413  -0.280   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.882  -0.401   0.179  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.342  -0.957  -1.095  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.837  -1.076  -1.004  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.160   0.236  -0.771  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.670   0.041  -0.688  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.133  -0.542  -1.952  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.359  -0.716  -1.851  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.113   0.547  -1.632  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.609   0.333  -1.547  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.997  -0.576  -0.433  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.472  -0.755  -0.384  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.156  -0.134  -1.236  1.00  0.00           O  
HETATM   18  N1  UNL     1      -6.118  -1.572   0.557  1.00  0.00           N  
HETATM   19  C17 UNL     1      -7.557  -1.692   0.542  1.00  0.00           C  
HETATM   20  C18 UNL     1      -8.249  -0.518   1.118  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.326  -0.355   2.482  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.973   0.738   3.006  1.00  0.00           C  
HETATM   23  C21 UNL     1      -9.539   1.657   2.151  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.485   1.531   0.784  1.00  0.00           C  
HETATM   25  C23 UNL     1      -8.819   0.409   0.278  1.00  0.00           C  
HETATM   26  H1  UNL     1      10.838   1.717  -0.509  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.837   0.675   1.024  1.00  0.00           H  
HETATM   28  H3  UNL     1      10.565   2.444   1.088  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.575   0.994  -0.613  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.348   2.373   0.588  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.854  -0.535   1.277  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.679   0.850   2.433  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.641  -0.482   2.220  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.352   1.197   1.700  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.641   0.376  -0.740  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.794  -1.314  -0.023  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.608  -0.992   1.048  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.518   0.656   0.318  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.816  -1.936  -1.304  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.581  -0.307  -1.978  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.521  -1.544  -1.973  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.548  -1.796  -0.207  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.378   0.951  -1.584  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.532   0.699   0.179  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.426  -0.698   0.128  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.173   0.991  -0.368  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.430   0.029  -2.857  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.544  -1.596  -2.017  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.532  -1.481  -1.065  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.666  -1.231  -2.807  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.947   1.187  -2.549  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.747   1.155  -0.790  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.029   0.007  -2.520  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.050   1.354  -1.352  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.548  -1.571  -0.601  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.708  -0.123   0.536  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.562  -2.095   1.269  1.00  0.00           H  
HETATM   58  H33 UNL     1      -7.907  -2.605   1.071  1.00  0.00           H  
HETATM   59  H34 UNL     1      -7.940  -1.830  -0.511  1.00  0.00           H  
HETATM   60  H35 UNL     1      -7.871  -1.094   3.123  1.00  0.00           H  
HETATM   61  H36 UNL     1      -9.044   0.884   4.076  1.00  0.00           H  
HETATM   62  H37 UNL     1     -10.054   2.526   2.558  1.00  0.00           H  
HETATM   63  H38 UNL     1      -9.936   2.265   0.117  1.00  0.00           H  
HETATM   64  H39 UNL     1      -8.806   0.352  -0.796  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   17   18
CONECT   18   19   57
CONECT   19   20   58   59
CONECT   20   21   21   25
CONECT   21   22   60
CONECT   22   23   23   61
CONECT   23   24   62
CONECT   24   25   25   63
CONECT   25   64
END

HMDB0039954
     RDKit          3D
Macamide B
 64 64  0  0  0  0  0  0  0  0999 V2000
   10.3642    1.5061    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609    1.3918    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    0.4494    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.2819    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -0.2798    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -0.4005    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -0.9566   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -1.0763   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.2360   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.0410   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.5420   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.7158   -1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.5474   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.3328   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.5762   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -0.7549   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.1339   -1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -1.5720    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569   -1.6924    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2491   -0.5184    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257   -0.3547    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9733    0.7379    3.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388    1.6572    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    1.5315    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8191    0.4085    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8376    1.7168   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    0.6754    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    2.4444    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.9936   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    2.3729    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -0.5355    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    0.8496    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -0.4819    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.1971    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    0.3763   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -1.3136   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.9924    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    0.6559    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.9363   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.3066   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -1.5439   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.7958   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.9511   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    0.6986    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -0.6984    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.9912   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.0287   -2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.5958   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.4807   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -1.2306   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.1870   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.1548   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.0073   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.3541   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -1.5706   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -0.1229    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -2.0946    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068   -2.6055    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9404   -1.8301   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8714   -1.0944    3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0442    0.8843    4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0542    2.5261    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9361    2.2648    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058    0.3515   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Macamide 1	ChEBI
N-(Phenylmethyl)-hexadecanamide	ChEBI
N-Benzylpalmitamide	ChEBI
N-Benzylhexadecanamide	HMDB, MeSH

Chemical Formula

C₂₃H₃₉NO

Average Molecular Weight

345.5619

Monoisotopic Molecular Weight

345.303164875

IUPAC Name

N-benzylhexadecanamide

Traditional Name

N-benzylhexadecanamide

CAS Registry Number

74058-71-2

SMILES

CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)

InChI Key

MLGPKWUKOQAAGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039954)

Source

Endogenous

Endogenous (HMDB: HMDB0039954)

Plant

Plant (HMDB: HMDB0039954)

Exogenous

Food

Food (HMDB: HMDB0039954)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0039954)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039954)

Role

Biological role

Energy source (HMDB: HMDB0039954)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039954)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.5e-05 g/L	ALOGPS
logP	6.3	ALOGPS
logP	7.4	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.04	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	108.42 m³·mol⁻¹	ChemAxon
Polarizability	45.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.112	31661259
DarkChem	[M-H]-	191.948	31661259
DeepCCS	[M+H]+	192.623	30932474
DeepCCS	[M-H]-	190.073	30932474
DeepCCS	[M-2H]-	223.278	30932474
DeepCCS	[M+Na]+	198.966	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	196.7	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Macamide B	CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	3272.1	Standard polar	33892256
Macamide B	CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	2809.0	Standard non polar	33892256
Macamide B	CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	2897.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Macamide B,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	2803.9	Semi standard non polar	33892256
Macamide B,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C	2723.4	Standard non polar	33892256
Macamide B,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3064.4	Semi standard non polar	33892256
Macamide B,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2909.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Macamide B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9440000000-c8750b4360e2115b67b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macamide B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Macamide B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 10V, Positive-QTOF	splash10-0a4i-3914000000-c2666f3d52538fd74ff5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 20V, Positive-QTOF	splash10-0a4i-3910000000-97770dfdb2721cb5993c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 40V, Positive-QTOF	splash10-052f-9400000000-29478044d0aa09a6c947	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 10V, Negative-QTOF	splash10-0006-0129000000-608f3c8b91491f46ceb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 20V, Negative-QTOF	splash10-0kbf-4798000000-a4254086cc42b2188b05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 40V, Negative-QTOF	splash10-0006-9220000000-05d1d71216aa437474e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 10V, Positive-QTOF	splash10-0002-1109000000-0a8912e012c3b7e69f80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 20V, Positive-QTOF	splash10-052g-9646000000-941dc7f70e8bace01052	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 40V, Positive-QTOF	splash10-0006-9200000000-76eac38f5fe9412b67f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 10V, Negative-QTOF	splash10-0006-0009000000-ba83796456dc359f70f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 20V, Negative-QTOF	splash10-0006-1019000000-75e38d6c833c24d21c79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Macamide B 40V, Negative-QTOF	splash10-002f-9500000000-8ad9131913cad146f23e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019617

KNApSAcK ID

C00054026

Chemspider ID

9373838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11198769

PDB ID

Not Available

ChEBI ID

140849

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Macamide B (HMDB0039954)

MOL for HMDB0039954 (Macamide B)

3D MOL for HMDB0039954 (Macamide B)

3D SDF for HMDB0039954 (Macamide B)

3D-SDF for HMDB0039954 (Macamide B)

PDB for HMDB0039954 (Macamide B)

3D PDB for HMDB0039954 (Macamide B)

SMILES for HMDB0039954 (Macamide B)

INCHI for HMDB0039954 (Macamide B)

Structure for HMDB0039954 (Macamide B)

3D Structure for HMDB0039954 (Macamide B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra