Hmdb loader

Showing metabocard for PS(24:0/24:0) (HMDB0112908)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 20:28:55 UTC
Update Date2022-11-30 19:24:45 UTC
HMDB IDHMDB0112908
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(24:0/24:0)
DescriptionPS(24:0/24:0) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PS(24:0/24:0), in particular, consists of one chain of lignoceric acid at the C-1 position and one chain of lignoceric acid at the C-2 position. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants, and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups (i.e. the phosphate moiety, the amino group and the carboxyl group). As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have a palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.
Structure
Data?1563873308
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112908 (PS(24:0/24:0))

PS(24:0/24:0)
  Mrv1652309151723242D          

 68 67  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 14  1  1  0  0  0
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M  END
Download

3D MOL for HMDB0112908 (PS(24:0/24:0))

HMDB0112908
     RDKit          3D
PS(24:0/24:0)
172171  0  0  0  0  0  0  0  0999 V2000
    3.2430   -0.4837   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.8535    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.9902    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.7801    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    2.9249    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    2.5674    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    3.5537    2.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    3.9836    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    2.9317    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    2.1610    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    1.1250    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906    1.7362    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803    0.6771    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -0.1893   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464   -1.3035   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.9985   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4346   -3.7439   -4.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -4.1222   -3.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -4.6753   -4.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -5.0472   -4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -6.0659   -3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -6.2611   -3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -5.0345   -2.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6471    2.2052   -5.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.6329   -5.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    3.1042   -3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4000    4.6259   -2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    4.9582   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    3.7649    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    4.3141    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    3.3076    2.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284    2.3291    2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    1.3493    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    0.2427    4.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    0.3706    5.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    1.0687    4.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.9892    5.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.6428    6.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -1.2695   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.7358    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6309    1.0990   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    0.7286    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.1337   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.9033    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3703    3.8276    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    3.1040    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4718    2.3603    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5896    4.4736    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112908 (PS(24:0/24:0))

PS(24:0/24:0)
  Mrv1652309151723242D          

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M  END
> <DATABASE_ID>
HMDB0112908

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/t50-,51+/m1/s1

> <INCHI_KEY>
GDLSXMZKHAENOB-KVCIEARHSA-N

> <FORMULA>
C54H106NO10P

> <MOLECULAR_WEIGHT>
960.413

> <EXACT_MASS>
959.755435615

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
122.18784586587374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis(tetracosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
16.60660540556594

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
270.44980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2,3-bis(tetracosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112908 (PS(24:0/24:0))

HMDB0112908
     RDKit          3D
PS(24:0/24:0)
172171  0  0  0  0  0  0  0  0999 V2000
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    1.3176    1.3554   -5.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.7863   -5.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.4665   -6.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    3.9368   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    2.2718   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    4.5202   -4.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    2.8610   -4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    3.2125   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    4.8044   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    5.5040   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817    3.9244   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    5.5841   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    5.6101   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    3.0752   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.2483    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    4.9921    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    4.9551    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129    3.8199    3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    2.7172    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    2.8999    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    1.7928    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    0.9376    3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    1.9173    4.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -0.4423    4.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -0.4538    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    0.8525    6.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -0.6845    5.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    2.1376    4.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.5659    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.0611    5.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.5841    5.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.8460    7.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.0767    7.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.4631    6.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0112908 (PS(24:0/24:0))

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(24:0/24:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.915  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.582  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.249  -8.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.916  -7.797   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.583  -8.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.250  -7.797   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.917  -8.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.583  -7.797   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.250  -8.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.917  -7.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.584  -8.568   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.251  -7.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.918  -8.568   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.415  -7.797   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.748  -8.568   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.786 -10.021   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.453 -10.792   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.120 -10.021   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.787 -10.792   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.454 -10.021   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.121 -10.792   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.787 -10.021   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.454 -10.792   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.121 -10.021   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.788 -10.792   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.455 -10.021   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.122 -10.792   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.211 -10.021   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7   14    4                                             
CONECT    4    3    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4   19                                                       
CONECT    7    3   44                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   18    1                                             
CONECT   14    3                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    7   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END
Download

3D PDB for HMDB0112908 (PS(24:0/24:0))

COMPND    HMDB0112908
HETATM    1  C1  UNL     1       3.243  -0.484  -0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.825   0.854   0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.863   1.990   0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.816   1.780   1.137  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.826   2.925   1.263  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.137   2.567   2.345  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.171   3.554   2.697  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.144   3.984   1.676  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.005   2.932   1.071  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.796   2.161   2.112  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.706   1.125   1.512  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.791   1.736   0.660  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.680   0.677   0.041  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.934  -0.189  -0.907  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.746  -1.303  -1.527  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.816  -1.999  -2.502  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.416  -3.186  -3.184  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.435  -3.744  -4.170  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.102  -4.122  -3.571  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.240  -4.675  -4.686  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.865  -5.047  -4.283  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.720  -6.066  -3.207  1.00  0.00           C  
HETATM   23  C23 UNL     1      -0.207  -6.261  -3.014  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.488  -5.034  -2.627  1.00  0.00           C  
HETATM   25  O1  UNL     1       1.739  -4.955  -2.864  1.00  0.00           O  
HETATM   26  O2  UNL     1      -0.082  -3.923  -2.014  1.00  0.00           O  
HETATM   27  C25 UNL     1       0.737  -2.805  -1.709  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.102  -1.795  -0.996  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.630  -2.509   0.250  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.474  -1.691   0.984  1.00  0.00           O  
HETATM   31  P1  UNL     1      -1.978  -2.574   2.333  1.00  0.00           P  
HETATM   32  O4  UNL     1      -3.404  -2.166   2.615  1.00  0.00           O  
HETATM   33  O5  UNL     1      -0.958  -2.195   3.637  1.00  0.00           O  
HETATM   34  O6  UNL     1      -1.931  -4.224   2.129  1.00  0.00           O  
HETATM   35  C28 UNL     1      -1.091  -4.869   3.024  1.00  0.00           C  
HETATM   36  C29 UNL     1      -1.071  -6.362   2.832  1.00  0.00           C  
HETATM   37  N1  UNL     1      -0.619  -6.746   1.510  1.00  0.00           N  
HETATM   38  C30 UNL     1      -2.334  -7.013   3.195  1.00  0.00           C  
HETATM   39  O7  UNL     1      -2.856  -6.789   4.303  1.00  0.00           O  
HETATM   40  O8  UNL     1      -2.949  -7.872   2.315  1.00  0.00           O  
HETATM   41  O9  UNL     1      -1.170  -1.404  -1.833  1.00  0.00           O  
HETATM   42  C31 UNL     1      -1.381  -0.036  -2.129  1.00  0.00           C  
HETATM   43  O10 UNL     1      -0.565   0.756  -1.626  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.518   0.310  -2.969  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.801   1.747  -3.120  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.814   2.628  -3.782  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.559   2.277  -5.218  1.00  0.00           C  
HETATM   48  C36 UNL     1      -0.667   3.198  -5.934  1.00  0.00           C  
HETATM   49  C37 UNL     1       0.734   3.385  -5.545  1.00  0.00           C  
HETATM   50  C38 UNL     1       1.647   2.205  -5.659  1.00  0.00           C  
HETATM   51  C39 UNL     1       3.038   2.633  -5.321  1.00  0.00           C  
HETATM   52  C40 UNL     1       3.282   3.104  -3.925  1.00  0.00           C  
HETATM   53  C41 UNL     1       4.694   3.615  -3.765  1.00  0.00           C  
HETATM   54  C42 UNL     1       5.032   4.021  -2.360  1.00  0.00           C  
HETATM   55  C43 UNL     1       6.400   4.626  -2.274  1.00  0.00           C  
HETATM   56  C44 UNL     1       6.831   4.958  -0.897  1.00  0.00           C  
HETATM   57  C45 UNL     1       7.029   3.765   0.016  1.00  0.00           C  
HETATM   58  C46 UNL     1       7.481   4.314   1.351  1.00  0.00           C  
HETATM   59  C47 UNL     1       7.862   3.308   2.357  1.00  0.00           C  
HETATM   60  C48 UNL     1       6.728   2.329   2.724  1.00  0.00           C  
HETATM   61  C49 UNL     1       7.280   1.349   3.710  1.00  0.00           C  
HETATM   62  C50 UNL     1       6.492   0.243   4.215  1.00  0.00           C  
HETATM   63  C51 UNL     1       5.284   0.371   5.034  1.00  0.00           C  
HETATM   64  C52 UNL     1       4.101   1.069   4.452  1.00  0.00           C  
HETATM   65  C53 UNL     1       2.939   0.989   5.488  1.00  0.00           C  
HETATM   66  C54 UNL     1       3.346   1.643   6.778  1.00  0.00           C  
HETATM   67  H1  UNL     1       4.017  -1.270  -0.373  1.00  0.00           H  
HETATM   68  H2  UNL     1       2.498  -0.736   0.517  1.00  0.00           H  
HETATM   69  H3  UNL     1       2.714  -0.390  -1.221  1.00  0.00           H  
HETATM   70  H4  UNL     1       4.631   1.099  -0.668  1.00  0.00           H  
HETATM   71  H5  UNL     1       4.379   0.729   1.032  1.00  0.00           H  
HETATM   72  H6  UNL     1       2.455   2.134  -0.917  1.00  0.00           H  
HETATM   73  H7  UNL     1       3.456   2.903   0.374  1.00  0.00           H  
HETATM   74  H8  UNL     1       2.288   1.634   2.111  1.00  0.00           H  
HETATM   75  H9  UNL     1       1.265   0.833   0.888  1.00  0.00           H  
HETATM   76  H10 UNL     1       1.370   3.828   1.531  1.00  0.00           H  
HETATM   77  H11 UNL     1       0.284   3.104   0.324  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.652   1.604   2.118  1.00  0.00           H  
HETATM   79  H13 UNL     1       0.472   2.360   3.275  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.666   3.247   3.669  1.00  0.00           H  
HETATM   81  H15 UNL     1      -0.611   4.498   3.011  1.00  0.00           H  
HETATM   82  H16 UNL     1      -1.590   4.474   0.847  1.00  0.00           H  
HETATM   83  H17 UNL     1      -2.773   4.786   2.116  1.00  0.00           H  
HETATM   84  H18 UNL     1      -2.446   2.261   0.398  1.00  0.00           H  
HETATM   85  H19 UNL     1      -3.765   3.446   0.433  1.00  0.00           H  
HETATM   86  H20 UNL     1      -4.445   2.841   2.701  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.108   1.694   2.851  1.00  0.00           H  
HETATM   88  H22 UNL     1      -5.175   0.546   2.317  1.00  0.00           H  
HETATM   89  H23 UNL     1      -4.053   0.484   0.851  1.00  0.00           H  
HETATM   90  H24 UNL     1      -6.355   2.507   1.187  1.00  0.00           H  
HETATM   91  H25 UNL     1      -5.299   2.252  -0.219  1.00  0.00           H  
HETATM   92  H26 UNL     1      -7.021   0.043   0.913  1.00  0.00           H  
HETATM   93  H27 UNL     1      -7.554   1.153  -0.433  1.00  0.00           H  
HETATM   94  H28 UNL     1      -5.063  -0.681  -0.429  1.00  0.00           H  
HETATM   95  H29 UNL     1      -5.621   0.480  -1.764  1.00  0.00           H  
HETATM   96  H30 UNL     1      -7.670  -0.942  -2.015  1.00  0.00           H  
HETATM   97  H31 UNL     1      -7.033  -2.060  -0.773  1.00  0.00           H  
HETATM   98  H32 UNL     1      -4.949  -2.384  -1.892  1.00  0.00           H  
HETATM   99  H33 UNL     1      -5.484  -1.273  -3.256  1.00  0.00           H  
HETATM  100  H34 UNL     1      -6.782  -3.947  -2.464  1.00  0.00           H  
HETATM  101  H35 UNL     1      -7.314  -2.849  -3.750  1.00  0.00           H  
HETATM  102  H36 UNL     1      -5.883  -4.630  -4.686  1.00  0.00           H  
HETATM  103  H37 UNL     1      -5.237  -2.994  -4.957  1.00  0.00           H  
HETATM  104  H38 UNL     1      -4.269  -4.829  -2.748  1.00  0.00           H  
HETATM  105  H39 UNL     1      -3.640  -3.184  -3.197  1.00  0.00           H  
HETATM  106  H40 UNL     1      -3.177  -3.892  -5.463  1.00  0.00           H  
HETATM  107  H41 UNL     1      -3.757  -5.595  -5.045  1.00  0.00           H  
HETATM  108  H42 UNL     1      -1.369  -5.487  -5.200  1.00  0.00           H  
HETATM  109  H43 UNL     1      -1.217  -4.183  -4.025  1.00  0.00           H  
HETATM  110  H44 UNL     1      -2.201  -5.713  -2.295  1.00  0.00           H  
HETATM  111  H45 UNL     1      -2.104  -7.072  -3.478  1.00  0.00           H  
HETATM  112  H46 UNL     1      -0.002  -7.093  -2.300  1.00  0.00           H  
HETATM  113  H47 UNL     1       0.235  -6.603  -3.982  1.00  0.00           H  
HETATM  114  H48 UNL     1       1.588  -3.140  -1.048  1.00  0.00           H  
HETATM  115  H49 UNL     1       1.231  -2.402  -2.617  1.00  0.00           H  
HETATM  116  H50 UNL     1       0.449  -0.877  -0.699  1.00  0.00           H  
HETATM  117  H51 UNL     1      -1.062  -3.449  -0.087  1.00  0.00           H  
HETATM  118  H52 UNL     1       0.257  -2.726   0.881  1.00  0.00           H  
HETATM  119  H53 UNL     1      -1.464  -1.607   4.254  1.00  0.00           H  
HETATM  120  H54 UNL     1      -0.053  -4.516   2.997  1.00  0.00           H  
HETATM  121  H55 UNL     1      -1.474  -4.654   4.043  1.00  0.00           H  
HETATM  122  H56 UNL     1      -0.294  -6.786   3.536  1.00  0.00           H  
HETATM  123  H57 UNL     1      -1.019  -6.155   0.746  1.00  0.00           H  
HETATM  124  H58 UNL     1       0.413  -6.881   1.454  1.00  0.00           H  
HETATM  125  H59 UNL     1      -3.734  -8.466   2.528  1.00  0.00           H  
HETATM  126  H60 UNL     1      -3.427  -0.152  -2.481  1.00  0.00           H  
HETATM  127  H61 UNL     1      -2.489  -0.207  -3.972  1.00  0.00           H  
HETATM  128  H62 UNL     1      -3.749   1.818  -3.752  1.00  0.00           H  
HETATM  129  H63 UNL     1      -3.153   2.190  -2.142  1.00  0.00           H  
HETATM  130  H64 UNL     1      -0.860   2.699  -3.224  1.00  0.00           H  
HETATM  131  H65 UNL     1      -2.234   3.667  -3.783  1.00  0.00           H  
HETATM  132  H66 UNL     1      -1.240   1.212  -5.328  1.00  0.00           H  
HETATM  133  H67 UNL     1      -2.560   2.306  -5.748  1.00  0.00           H  
HETATM  134  H68 UNL     1      -0.713   3.039  -7.057  1.00  0.00           H  
HETATM  135  H69 UNL     1      -1.152   4.235  -5.850  1.00  0.00           H  
HETATM  136  H70 UNL     1       0.795   3.857  -4.535  1.00  0.00           H  
HETATM  137  H71 UNL     1       1.170   4.171  -6.233  1.00  0.00           H  
HETATM  138  H72 UNL     1       1.604   1.868  -6.721  1.00  0.00           H  
HETATM  139  H73 UNL     1       1.318   1.355  -5.034  1.00  0.00           H  
HETATM  140  H74 UNL     1       3.726   1.786  -5.590  1.00  0.00           H  
HETATM  141  H75 UNL     1       3.332   3.467  -6.026  1.00  0.00           H  
HETATM  142  H76 UNL     1       2.609   3.937  -3.645  1.00  0.00           H  
HETATM  143  H77 UNL     1       3.084   2.272  -3.195  1.00  0.00           H  
HETATM  144  H78 UNL     1       4.795   4.520  -4.409  1.00  0.00           H  
HETATM  145  H79 UNL     1       5.398   2.861  -4.175  1.00  0.00           H  
HETATM  146  H80 UNL     1       4.978   3.213  -1.627  1.00  0.00           H  
HETATM  147  H81 UNL     1       4.271   4.804  -2.081  1.00  0.00           H  
HETATM  148  H82 UNL     1       6.452   5.504  -2.972  1.00  0.00           H  
HETATM  149  H83 UNL     1       7.182   3.924  -2.699  1.00  0.00           H  
HETATM  150  H84 UNL     1       6.045   5.584  -0.385  1.00  0.00           H  
HETATM  151  H85 UNL     1       7.739   5.610  -0.906  1.00  0.00           H  
HETATM  152  H86 UNL     1       7.804   3.075  -0.367  1.00  0.00           H  
HETATM  153  H87 UNL     1       6.045   3.248   0.107  1.00  0.00           H  
HETATM  154  H88 UNL     1       6.652   4.992   1.702  1.00  0.00           H  
HETATM  155  H89 UNL     1       8.381   4.955   1.117  1.00  0.00           H  
HETATM  156  H90 UNL     1       8.113   3.820   3.333  1.00  0.00           H  
HETATM  157  H91 UNL     1       8.761   2.717   2.112  1.00  0.00           H  
HETATM  158  H92 UNL     1       5.910   2.900   3.170  1.00  0.00           H  
HETATM  159  H93 UNL     1       6.362   1.793   1.837  1.00  0.00           H  
HETATM  160  H94 UNL     1       8.246   0.938   3.249  1.00  0.00           H  
HETATM  161  H95 UNL     1       7.680   1.917   4.624  1.00  0.00           H  
HETATM  162  H96 UNL     1       7.232  -0.442   4.808  1.00  0.00           H  
HETATM  163  H97 UNL     1       6.188  -0.454   3.318  1.00  0.00           H  
HETATM  164  H98 UNL     1       5.529   0.852   6.037  1.00  0.00           H  
HETATM  165  H99 UNL     1       4.917  -0.684   5.331  1.00  0.00           H  
HETATM  166  HA0 UNL     1       4.239   2.138   4.242  1.00  0.00           H  
HETATM  167  HA1 UNL     1       3.786   0.566   3.516  1.00  0.00           H  
HETATM  168  HA2 UNL     1       2.649  -0.061   5.585  1.00  0.00           H  
HETATM  169  HA3 UNL     1       2.116   1.584   5.048  1.00  0.00           H  
HETATM  170  HA4 UNL     1       3.720   0.846   7.487  1.00  0.00           H  
HETATM  171  HA5 UNL     1       2.462   2.077   7.312  1.00  0.00           H  
HETATM  172  HA6 UNL     1       4.060   2.463   6.660  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21  106  107
CONECT   21   22  108  109
CONECT   22   23  110  111
CONECT   23   24  112  113
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  114  115
CONECT   28   29   41  116
CONECT   29   30  117  118
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  119
CONECT   34   35
CONECT   35   36  120  121
CONECT   36   37   38  122
CONECT   37  123  124
CONECT   38   39   39   40
CONECT   40  125
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  126  127
CONECT   45   46  128  129
CONECT   46   47  130  131
CONECT   47   48  132  133
CONECT   48   49  134  135
CONECT   49   50  136  137
CONECT   50   51  138  139
CONECT   51   52  140  141
CONECT   52   53  142  143
CONECT   53   54  144  145
CONECT   54   55  146  147
CONECT   55   56  148  149
CONECT   56   57  150  151
CONECT   57   58  152  153
CONECT   58   59  154  155
CONECT   59   60  156  157
CONECT   60   61  158  159
CONECT   61   62  160  161
CONECT   62   63  162  163
CONECT   63   64  164  165
CONECT   64   65  166  167
CONECT   65   66  168  169
CONECT   66  170  171  172
END
Download

SMILES for HMDB0112908 (PS(24:0/24:0))

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)=O
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INCHI for HMDB0112908 (PS(24:0/24:0))

InChI=1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/t50-,51+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-lignoceroyl-2-lignoceroyl-sn-glycero-3-phosphoserine SMPDB, HMDB
PS(48:0) SMPDB, HMDB
Pser(24:0/24:0) SMPDB, HMDB
Pser(48:0) SMPDB, HMDB
Phosphatidylserine(24:0/24:0) SMPDB, HMDB
Phosphatidylserine(48:0)SMPDB, HMDB
PS(24:0/24:0)SMPDB
PS(48:0)Lipid Annotator
1,2-dilignoceroyl-rac-glycero-3-phosphoserineLipid Annotator, HMDB
Phosphatidylserine(24:0/24:0)Lipid Annotator
PSer(48:0)Lipid Annotator
PSer(24:0/24:0)Lipid Annotator
1,2-ditetracosanoyl-rac-glycero-3-phosphoserineLipid Annotator, HMDB
(2S)-2-amino-3-({[(2R)-2,3-bis(tetracosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoateGenerator, HMDB
Chemical FormulaC54H106NO10P
Average Molecular Weight960.413
Monoisotopic Molecular Weight959.755435615
IUPAC Name(2S)-2-amino-3-({[(2R)-2,3-bis(tetracosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-2,3-bis(tetracosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)=O
InChI Identifier
InChI=1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/t50-,51+/m1/s1
InChI KeyGDLSXMZKHAENOB-KVCIEARHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct ParentPhosphatidylserines
Alternative Parents
Substituents
  • Diacyl-glycerol-3-phosphoserine
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Primary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.07ALOGPS
logP16.61ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area171.68 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity270.45 m³·mol⁻¹ChemAxon
Polarizability122.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+337.66631661259
DarkChem[M-H]-317.81231661259
DeepCCS[M+H]+315.53830932474
DeepCCS[M-H]-313.14330932474
DeepCCS[M-2H]-346.23130932474
DeepCCS[M+Na]+321.45130932474
AllCCS[M+H]+323.432859911
AllCCS[M+H-H2O]+323.432859911
AllCCS[M+NH4]+323.432859911
AllCCS[M+Na]+323.432859911
AllCCS[M-H]-289.032859911
AllCCS[M+Na-2H]-292.432859911
AllCCS[M+HCOO]-296.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 10V, Positive-QTOFsplash10-00or-0000000999-f35e11c8e414e345d20d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 20V, Positive-QTOFsplash10-00ou-0900000999-7269a61cc23430810d522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 40V, Positive-QTOFsplash10-00ou-0900000999-7269a61cc23430810d522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 10V, Positive-QTOFsplash10-03di-0000000109-2240809dba682054d1862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 20V, Positive-QTOFsplash10-01t9-0000111916-a463cc982408c2235bcf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 40V, Positive-QTOFsplash10-004i-0000111911-f712eb298ed14afcb0262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 10V, Negative-QTOFsplash10-0a4i-0000000009-4cabe5367412d45d53f12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 20V, Negative-QTOFsplash10-0a4i-0000000019-ce1ac959bdf1dc4957fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 40V, Negative-QTOFsplash10-0l6r-0106070096-29b070c7970d1763cced2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 10V, Positive-QTOFsplash10-001j-0000000169-7c20cc08330d0210ff4e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 20V, Positive-QTOFsplash10-001i-0000000029-8c09e0e6648f701bf3fb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(24:0/24:0) 40V, Positive-QTOFsplash10-0a4i-0090000331-50e0cebda37d4506affa2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131820027
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available