NP-MRD: Showing NP-Card for Tetrahexosylceramide (d18:1/16:0) (NP0087321)

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Record Information

Version

1.0

Created at

2022-05-11 16:46:25 UTC

Updated at

2022-05-11 16:46:26 UTC

NP-MRD ID

NP0087321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahexosylceramide (d18:1/16:0)

Description

Tetrahexosylceramide (d18:1/16:0) Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Tetrahexosylceramide (d18:1/16:0) Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921132D          

107110  0  0  1  0            999 V2000
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

195198  0  0  0  0  0  0  0  0999 V2000
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 83189  1  0
 83190  1  0
 84191  1  0
 84192  1  0
 85193  1  0
 85194  1  0
 85195  1  0
M  END


  Mrv1652305221921132D          

107110  0  0  1  0            999 V2000
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  4  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 37  3  1  4  0  0  0
 38 36  1  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 32  1  6  0  0  0
 41 33  1  6  0  0  0
 42 34  1  6  0  0  0
 43 35  1  1  0  0  0
 44 31  1  0  0  0  0
 46 40  1  0  0  0  0
 47 41  1  0  0  0  0
 48 45  1  0  0  0  0
 48 46  1  0  0  0  0
 51 49  1  0  0  0  0
 52 50  1  0  0  0  0
 54 42  1  0  0  0  0
 54 49  1  0  0  0  0
 55 43  1  0  0  0  0
 55 50  1  0  0  0  0
 56 47  1  0  0  0  0
 56 53  1  0  0  0  0
 57 45  1  0  0  0  0
 58 51  1  0  0  0  0
 59 52  1  0  0  0  0
 60 53  1  0  0  0  0
 61 37  2  0  0  0  0
 45 61  1  1  0  0  0
 38 62  1  6  0  0  0
 62 44  2  0  0  0  0
 63 32  1  0  0  0  0
 64 33  1  0  0  0  0
 65 34  1  0  0  0  0
 66 35  1  0  0  0  0
 67 37  1  0  0  0  0
 39 68  1  1  0  0  0
 44 69  1  4  0  0  0
 46 70  1  6  0  0  0
 47 71  1  6  0  0  0
 48 72  1  1  0  0  0
 49 73  1  6  0  0  0
 50 74  1  1  0  0  0
 75 51  1  0  0  0  0
 52 76  1  6  0  0  0
 53 77  1  1  0  0  0
 78 36  1  0  0  0  0
 58 78  1  6  0  0  0
 79 40  1  0  0  0  0
 79 57  1  0  0  0  0
 80 41  1  0  0  0  0
 80 60  1  0  0  0  0
 81 42  1  0  0  0  0
 81 58  1  0  0  0  0
 82 43  1  0  0  0  0
 82 59  1  0  0  0  0
 54 83  1  6  0  0  0
 59 83  1  1  0  0  0
 55 84  1  6  0  0  0
 60 84  1  1  0  0  0
 56 85  1  1  0  0  0
 57 85  1  6  0  0  0
 38 86  1  6  0  0  0
 39 87  1  1  0  0  0
 40 88  1  1  0  0  0
 41 89  1  1  0  0  0
 42 90  1  1  0  0  0
 43 91  1  6  0  0  0
 45 92  1  6  0  0  0
 46 93  1  1  0  0  0
 47 94  1  1  0  0  0
 48 95  1  1  0  0  0
 49 96  1  1  0  0  0
 50 97  1  6  0  0  0
 98 51  1  0  0  0  0
 52 99  1  1  0  0  0
 53100  1  6  0  0  0
 54101  1  6  0  0  0
 55102  1  6  0  0  0
 56103  1  1  0  0  0
 57104  1  1  0  0  0
 58105  1  1  0  0  0
 59106  1  6  0  0  0
 60107  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48+,49+,50+,51?,52+,53+,54+,55-,56-,57-,58+,59-,60+/m0/s1

> <INCHI_KEY>
BLRBAJXLYBVISP-XEGWKUMGSA-N

> <FORMULA>
C60H110N2O23

> <MOLECULAR_WEIGHT>
1227.515

> <EXACT_MASS>
1226.749937836

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
195

> <JCHEM_AVERAGE_POLARIZABILITY>
137.41605042402796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.1331856213333324

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.998321155759319

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.35574840514092

> <JCHEM_PKA_STRONGEST_BASIC>
2.599468057399675

> <JCHEM_POLAR_SURFACE_AREA>
402.01000000000016

> <JCHEM_REFRACTIVITY>
307.57359999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.678  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.344  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.344   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.010   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.010   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.677   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009  10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676  12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005  23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006  30.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.674  21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339  30.800   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339  26.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005  31.570   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006  21.560   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.341  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006  26.180   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.674  16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.673  26.950   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.339  29.260   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.340  19.250   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      22.673  31.570   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      32.008  10.780   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      17.338  26.950   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.672  24.640   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      25.340  13.090   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      29.341  21.560   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.340  31.570   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      33.342  14.630   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      30.675   8.470   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      17.338  31.570   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.005  26.950   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      20.005  33.110   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      28.007  19.250   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      22.673  22.330   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      30.675  17.710   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      22.673  19.250   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      25.340  26.950   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      30.675  14.630   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      20.005  28.490   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      22.673  23.870   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      28.007  14.630   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      26.674  20.020   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      25.340  17.710   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      25.340  23.870   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      22.673  28.490   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0      32.008  13.860   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      33.342  11.550   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      17.338  30.030   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      20.005  25.410   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      25.340  16.170   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      26.674  23.100   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      21.339  32.340   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      18.672  32.340   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      21.339  27.720   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      20.005  30.030   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      26.674  18.480   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      24.006  23.100   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      29.341  18.480   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      22.673  20.790   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      24.006  27.720   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      28.007  16.170   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      25.340  20.790   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      22.673  25.410   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      22.673  30.030   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      30.675  16.170   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      24.006  18.480   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      25.340  25.410   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   37                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   39                                                       
CONECT   31   29   44                                                       
CONECT   32   40   63                                                       
CONECT   33   41   64                                                       
CONECT   34   42   65                                                       
CONECT   35   43   66                                                       
CONECT   36   38   78                                                       
CONECT   37    3   61   67                                                  
CONECT   38   36   39   62   86                                             
CONECT   39   30   38   68   87                                             
CONECT   40   32   46   79   88                                             
CONECT   41   33   47   80   89                                             
CONECT   42   34   54   81   90                                             
CONECT   43   35   55   82   91                                             
CONECT   44   31   62   69                                                  
CONECT   45   48   57   61   92                                             
CONECT   46   40   48   70   93                                             
CONECT   47   41   56   71   94                                             
CONECT   48   45   46   72   95                                             
CONECT   49   51   54   73   96                                             
CONECT   50   52   55   74   97                                             
CONECT   51   49   58   75   98                                             
CONECT   52   50   59   76   99                                             
CONECT   53   56   60   77  100                                             
CONECT   54   42   49   83  101                                             
CONECT   55   43   50   84  102                                             
CONECT   56   47   53   85  103                                             
CONECT   57   45   79   85  104                                             
CONECT   58   51   78   81  105                                             
CONECT   59   52   82   83  106                                             
CONECT   60   53   80   84  107                                             
CONECT   61   37   45                                                       
CONECT   62   38   44                                                       
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   37                                                            
CONECT   68   39                                                            
CONECT   69   44                                                            
CONECT   70   46                                                            
CONECT   71   47                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   36   58                                                       
CONECT   79   40   57                                                       
CONECT   80   41   60                                                       
CONECT   81   42   58                                                       
CONECT   82   43   59                                                       
CONECT   83   54   59                                                       
CONECT   84   55   60                                                       
CONECT   85   56   57                                                       
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
CONECT  103   56                                                            
CONECT  104   57                                                            
CONECT  105   58                                                            
CONECT  106   59                                                            
CONECT  107   60                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₁₁₀N₂O₂₃

Average Mass

1227.5150 Da

Monoisotopic Mass

1226.74994 Da

IUPAC Name

N-[(2S,3R)-1-{[(2R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48+,49+,50+,51?,52+,53+,54+,55-,56-,57-,58+,59-,60+/m0/s1

InChI Key

BLRBAJXLYBVISP-XEGWKUMGSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	3.68	ALOGPS
logP	5.13	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	402.01 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	307.57 m³·mol⁻¹	ChemAxon
Polarizability	137.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023547

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

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Showing NP-Card for Tetrahexosylceramide (d18:1/16:0) (NP0087321)

MOL for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

3D MOL for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

3D SDF for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

3D-SDF for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

PDB for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

3D PDB for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

SMILES for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

INCHI for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

Structure for NP0087321 (Tetrahexosylceramide (d18:1/16:0))

3D Structure for NP0087321 (Tetrahexosylceramide (d18:1/16:0))