NP-MRD: Showing NP-Card for n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid (NP0178224)

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Record Information

Version

2.0

Created at

2022-09-03 16:10:49 UTC

Updated at

2022-09-03 16:10:49 UTC

NP-MRD ID

NP0178224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid

Description

1,2-Diacetylsphingosine belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid is found in Grifola gargal. Based on a literature review very few articles have been published on 1,2-diacetylsphingosine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218102D          

 27 26  0  0  1  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   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  1  6  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 70 69  0  0  0  0  0  0  0  0999 V2000
    9.0967    1.0012    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    0.1060    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716   -0.7774    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -1.6471   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -0.8280   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.0713   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -0.7617    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    0.0630    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    0.9034   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.0988   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -0.9212   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.5230   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    0.1437    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.3568    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    1.0914    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.5824   -0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4478    0.3896   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -0.5985    0.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6312   -1.3634   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359   -0.9095   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1507    0.1375   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5867    0.4381   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731    0.8886   -2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -0.3446    1.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632    0.5829    1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426    0.6310    3.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595    1.5682    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    1.1894    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    1.9970    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0256    0.5050    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    0.7850   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185   -0.5638   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -0.2030    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -1.4649    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -2.4304    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -2.2391   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -1.4846   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   -0.2143   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.6794   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    0.8118    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.4148    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -1.4328   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.7133    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.5463    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    1.5400   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    1.6746    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.8568   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -0.3333   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.5249   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.7120   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.2224   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.3856   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.2104    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.3311    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7391    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.7192    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.1599    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    1.3770    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.4249   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.4751   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -1.3446    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -2.4450   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -1.5920   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8333    0.0059   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    1.5333   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2543    0.0332   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295    0.1162    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993    1.6717    3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333    0.1688    3.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6259    2.0618    1.0455 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  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 17 60  1  0
 18 61  1  1
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
M  END


  Mrv1652309032218102D          

 27 26  0  0  1  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   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  1  6  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1

> <INCHI_KEY>
IJUQYYAQRYPAMG-FCHUYYIVSA-N

> <FORMULA>
C22H43NO4

> <MOLECULAR_WEIGHT>
385.589

> <EXACT_MASS>
385.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32843462217162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid

> <JCHEM_LOGP>
5.852170385666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.528056825274017

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.136103866909031

> <JCHEM_PKA_STRONGEST_BASIC>
3.0217986443207407

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
110.04639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      39.462  10.463   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      43.463  12.773   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      44.796  10.463   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      40.795  14.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      39.462  15.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.462  16.623   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      38.128  14.313   0.000  0.00  0.00           O+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   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₃NO₄

Average Mass

385.5890 Da

Monoisotopic Mass

385.31921 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)N=C(C)O

InChI Identifier

InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1

InChI Key

IJUQYYAQRYPAMG-FCHUYYIVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Grifola gargal	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29330374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45101393

PDB ID

Not Available

ChEBI ID

188764

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid (NP0178224)

MOL for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

3D MOL for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

3D SDF for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

3D-SDF for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

PDB for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

3D PDB for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

SMILES for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

INCHI for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

Structure for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)

3D Structure for NP0178224 (n-[(2s,3r)-1-(acetyloxy)-3-hydroxyoctadecan-2-yl]ethanimidic acid)