NP-MRD: Showing NP-Card for (2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol (NP0004188)

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Record Information

Version

2.0

Created at

2020-12-09 01:40:46 UTC

Updated at

2021-07-15 16:48:29 UTC

NP-MRD ID

NP0004188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

Provided By

NPAtlas

Description

(2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol is found in Panellus. Based on a literature review very few articles have been published on (2R)-N-[(2S,3R,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

107106  0  0  0  0            999 V2000
   12.2803    1.3040    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3498    0.7177    1.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9772   -0.6914    1.6249 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2222   -1.3048    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5939   -1.4256   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8115   -0.3060   -1.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6513    0.6517   -1.9501 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4418   -0.0159   -2.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3474    0.9717   -2.7463 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9085    1.6526   -1.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3601    0.7329   -0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1621    0.0110   -1.0466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5522   -0.9201   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0072   -0.3217    1.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    0.6589    1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2901    1.7385    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.0393    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.5606   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.0781    1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -1.6568    0.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884   -3.0605   -0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0621   -3.6157   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -1.7643    1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4141   -2.3541    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -0.3773    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.2293    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    1.6144    1.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5704    1.4809    1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2646    0.8871    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    1.5273   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    2.8577    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    0.8751   -1.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4109    0.6813   -1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4854   -0.1890    0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8881   -0.5079    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6456   -1.2252   -0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0319   -1.5348    0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8168   -0.3188    0.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9918    0.6239   -0.7480 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7917    1.8384   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171    2.0137    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373    0.4735    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893    1.8200   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400    0.9063    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039    1.3688    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409   -1.3263    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4382   -0.9663    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431   -2.4098    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -0.9481    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273   -2.1143   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -2.1134   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8603   -0.8237   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7454    0.2387   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057    1.1503   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    1.4268   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.7942   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -0.5245   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    1.7843   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    0.5281   -3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    2.3973   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    2.2489   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    1.3657    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    0.0382   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -0.6300   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.7605   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -1.6170    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.6166   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.1444    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -1.1580    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    1.0521    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    2.5763    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.5088    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -1.0556   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.9937   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.7175    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -3.1740   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.3312    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -3.2087    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    0.1615    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.3162    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    2.2214    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.0805    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    2.4339    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    0.7866    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -0.0922    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044    3.3250   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    3.5531    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1478    2.8213    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -0.1409   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677    1.4487   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691    1.7046   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    0.3072   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    0.3456    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0058   -1.1602   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3866    0.4342    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8145   -1.1454    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6422   -0.6067   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0977   -2.1561   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5207   -2.1456   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0085   -2.1963    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3634    0.2065    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8233   -0.6692    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9912    0.9940   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5468    0.1323   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6959    2.5839   -1.1435 H   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
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END

     RDKit          3D

107106  0  0  0  0  0  0  0  0999 V2000
   12.2803    1.3040    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3498    0.7177    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -0.6914    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -1.3048    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.4256   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115   -0.3060   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    0.6517   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -0.0159   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    0.9717   -2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8917    0.6589    1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6587    0.0393    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9136    0.8751   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4109    0.6813   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854   -0.1890    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117503D          

107106  0  0  0  0            999 V2000
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 40105  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m0/s1

> <INCHI_KEY>
ZVEQCJWYRWKARO-IPGBNYNASA-N

> <FORMULA>
C35H67NO4

> <MOLECULAR_WEIGHT>
565.9108

> <EXACT_MASS>
565.507009637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
71.323431703947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.875728838

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815402977487224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792677668300414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794369914404533

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
172.66649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107106  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
 14 15  1  0
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 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 16 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 21 75  1  0
 22 76  1  0
 23 77  1  1
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.280   1.304   0.712  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.350   0.718   1.715  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.977  -0.691   1.625  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.222  -1.305   0.550  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.594  -1.426  -0.844  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.812  -0.306  -1.756  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.651   0.652  -1.950  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.442  -0.016  -2.509  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.347   0.972  -2.746  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.909   1.653  -1.503  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.360   0.733  -0.441  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.162   0.011  -1.047  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.552  -0.920  -0.063  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.007  -0.322   1.180  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.892   0.659   1.001  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.290   1.738   0.229  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.659   0.039   0.461  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.152   0.561  -0.571  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.028  -1.078   1.016  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.164  -1.657   0.463  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.088  -3.061  -0.072  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.062  -3.616  -0.605  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.277  -1.764   1.492  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.414  -2.354   0.897  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.665  -0.377   1.873  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.588   0.229   1.142  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.083   1.614   1.395  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.570   1.481   1.656  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.265   0.887   0.494  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.261   1.527  -0.155  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.624   2.858   0.358  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.914   0.875  -1.323  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.411   0.681  -1.036  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.485  -0.189   0.178  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.888  -0.508   0.632  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.646  -1.225  -0.437  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.032  -1.535   0.063  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.817  -0.319   0.429  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.992   0.624  -0.748  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.792   1.838  -0.330  0.00  0.00           C+0
HETATM   41  H   UNK     0      13.017   2.014   1.196  0.00  0.00           H+0
HETATM   42  H   UNK     0      12.837   0.474   0.245  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.689   1.820  -0.050  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.840   0.906   2.732  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.404   1.369   1.793  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.941  -1.326   1.764  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.438  -0.966   2.621  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.043  -2.410   0.911  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.108  -0.948   0.626  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.527  -2.114  -0.915  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.820  -2.113  -1.351  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.860  -0.824  -2.818  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.745   0.239  -1.765  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.406   1.150  -0.990  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.984   1.427  -2.666  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.027  -0.794  -1.824  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.636  -0.525  -3.482  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.741   1.784  -3.431  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.505   0.528  -3.327  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.086   2.397  -1.699  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.736   2.249  -1.073  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.981   1.366   0.379  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.090   0.038  -0.032  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.522  -0.630  -1.905  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.515   0.761  -1.491  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.382  -1.617   0.263  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.817  -1.617  -0.560  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.805   0.144   1.775  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.609  -1.158   1.805  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.638   1.052   2.015  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.900   2.576   0.598  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.448  -1.509   1.877  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.476  -1.056  -0.412  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.832  -2.994  -0.892  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.505  -3.717   0.707  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.317  -3.174  -1.441  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.983  -2.331   2.372  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.629  -3.209   1.314  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.237   0.162   2.710  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.006  -0.316   0.306  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.957   2.221   0.494  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.596   2.080   2.257  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.030   2.434   1.985  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.683   0.787   2.529  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.005  -0.092   0.113  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.304   3.325  -0.412  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.777   3.553   0.455  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.148   2.821   1.335  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.490  -0.141  -1.454  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.768   1.449  -2.258  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.769   1.705  -0.743  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.926   0.307  -1.920  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.982   0.346   1.008  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.006  -1.160  -0.068  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.387   0.434   0.962  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.815  -1.145   1.536  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.642  -0.607  -1.340  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.098  -2.156  -0.682  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.521  -2.146  -0.728  0.00  0.00           H+0
HETATM  100  H   UNK     0     -12.008  -2.196   0.958  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.363   0.207   1.277  0.00  0.00           H+0
HETATM  102  H   UNK     0     -13.823  -0.669   0.765  0.00  0.00           H+0
HETATM  103  H   UNK     0     -11.991   0.994  -1.054  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.547   0.132  -1.572  0.00  0.00           H+0
HETATM  105  H   UNK     0     -14.857   1.486  -0.251  0.00  0.00           H+0
HETATM  106  H   UNK     0     -13.422   2.231   0.646  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.696   2.584  -1.143  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   58   59                                             
CONECT   10    9   11   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   68   69                                             
CONECT   15   14   16   17   70                                             
CONECT   16   15   71                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   72                                                  
CONECT   20   19   21   23   73                                             
CONECT   21   20   22   74   75                                             
CONECT   22   21   76                                                       
CONECT   23   20   24   25   77                                             
CONECT   24   23   78                                                       
CONECT   25   23   26   79                                                  
CONECT   26   25   27   80                                                  
CONECT   27   26   28   81   82                                             
CONECT   28   27   29   83   84                                             
CONECT   29   28   30   85                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   86   87   88                                             
CONECT   32   30   33   89   90                                             
CONECT   33   32   34   91   92                                             
CONECT   34   33   35   93   94                                             
CONECT   35   34   36   95   96                                             
CONECT   36   35   37   97   98                                             
CONECT   37   36   38   99  100                                             
CONECT   38   37   39  101  102                                             
CONECT   39   38   40  103  104                                             
CONECT   40   39  105  106  107                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  212    0
END

RDKit          3D

107106  0  0  0  0  0  0  0  0999 V2000
   12.2803    1.3040    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3498    0.7177    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -0.6914    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -1.3048    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.4256   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115   -0.3060   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    0.6517   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -0.0159   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    0.9717   -2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085    1.6526   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    0.7329   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    0.0110   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -0.9201   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -0.3217    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    0.6589    1.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2901    1.7385    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.0393    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.5606   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.0781    1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -1.6568    0.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884   -3.0605   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -3.6157   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -1.7643    1.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4141   -2.3541    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -0.3773    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.2293    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    1.6144    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    1.4809    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    0.8871    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    1.5273   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    2.8577    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    0.8751   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4109    0.6813   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854   -0.1890    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8881   -0.5079    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6456   -1.2252   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[(2S,3R,8E)-1,3-Dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanimidate	Generator

Chemical Formula

C₃₅H₆₇NO₄

Average Mass

565.9108 Da

Monoisotopic Mass

565.50701 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m0/s1

InChI Key

ZVEQCJWYRWKARO-IPGBNYNASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Panellus	NPAtlas	12036031

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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
logP	8.64	ALOGPS
logP	9.88	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	172.67 m³·mol⁻¹	ChemAxon
Polarizability	71.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019928

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019827

KNApSAcK ID

Not Available

Chemspider ID

59696888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101165042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol (NP0004188)

MOL for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D MOL for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D SDF for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D-SDF for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

PDB for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D PDB for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

SMILES for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

INCHI for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

Structure for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D Structure for NP0004188 ((2S,2′R,3R,4E,8E)-N-2′-hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)