NP-MRD: Showing NP-Card for Lactosylcermide (d18:1/20:0) (NP0091507)

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Record Information

Version

2.0

Created at

2022-05-11 18:40:04 UTC

Updated at

2022-05-11 18:40:04 UTC

NP-MRD ID

NP0091507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lactosylcermide (d18:1/20:0)

Description

Lactosylcermide (d18:1/20:0), Also known as laccer(D18:1/20:0) Or C20 lactosyl ceramide, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphingosine in which the acyl group specified is eicosanoyl. Lactosylcermide (d18:1/20:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

LacCer(d18:1/20:0)
  Mrv1652306122023472D          

 66 67  0  0  0  0            999 V2000
   -0.1480    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5663    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4117    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4117    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8406    0.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2647    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2647    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8626    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8626    1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2896    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7179    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4320    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8603    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5744    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1305   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8446   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5587   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2729   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9870   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7011   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4152   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1294   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8435   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  4 46  1  0  0  0  0
  1 29  1  0  0  0  0
  6  9  1  0  0  0  0
 11 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  1  1  0  0  0
 20  6  1  6  0  0  0
 22  7  1  6  0  0  0
 17 10  1  1  0  0  0
 18 13  1  6  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 16  1  6  0  0  0
 26  8  1  6  0  0  0
 23 11  1  1  0  0  0
 27 12  1  1  0  0  0
 28 15  1  1  0  0  0
 13  2  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

159160  0  0  0  0  0  0  0  0999 V2000
    6.4662    1.7839    6.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    2.0066    5.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    0.9080    4.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   -0.4672    4.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.9286    5.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -0.3606    6.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -0.7672    6.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.5852    5.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -1.2682    4.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.0946    4.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.7716    2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.2403    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -2.0369    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -1.6413   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -1.2343   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.8342   -3.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3076    1.6074   -2.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4275    2.1934   -2.4910 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2548    2.6884   -3.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    3.8177   -3.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2924    3.7213   -3.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9826    4.8368   -1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8724    6.2865    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9699    7.6909   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    8.3272   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7865    9.4110   -1.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    7.1611   -1.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

LacCer(d18:1/20:0)
  Mrv1652306122023472D          

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M  END
> <DATABASE_ID>
NP0091507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1

> <INCHI_KEY>
FGJIXPPBZNPEHW-CRMMDXJYSA-N

> <FORMULA>
C50H95NO13

> <MOLECULAR_WEIGHT>
918.2882

> <EXACT_MASS>
917.680342131

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
111.94851078962313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
9.10195851233333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442514639800741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.920303071106915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813779338405872

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999996

> <JCHEM_REFRACTIVITY>
249.0063

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LacCer(d18:1/20:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-20         0                                  
HETATM    1  C   UNK     0      -0.276   0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.057   1.437   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0       0.493  -0.667   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -1.046  -0.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       7.702   3.740   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.036   5.277   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.702   0.668   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.365   5.277   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.369   6.047   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.036  -0.869   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.365  -0.869   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.028   3.740   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.380   0.668   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.694  -1.638   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.028   0.668   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       7.702   2.203   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.039   0.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.710   1.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.710   2.972   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.039   3.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.369   2.972   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.369   1.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.365   0.670   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.036   1.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.036   2.972   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.365   3.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.694   2.972   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.694   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.610   1.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.610   2.877   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.943   0.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.276   1.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.609   0.666   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.942   1.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.275   0.666   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.608   1.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.941   0.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.274   1.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.607   0.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.940   1.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.273   0.666   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.606   1.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.939   0.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.273   1.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.606   0.666   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.380  -1.437   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.380  -2.877   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.713  -0.666   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.046  -1.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.379  -0.666   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.712  -1.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.045  -0.666   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.378  -1.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.711  -0.666   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.044  -1.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.377  -0.666   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.711  -1.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.044  -0.666   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.377  -1.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -19.710  -0.666   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.043  -1.437   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -22.376  -0.666   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -23.709  -1.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.042  -0.666   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -26.375  -1.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -27.708  -0.666   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   29                                             
CONECT    2    1   13                                                       
CONECT    3    1                                                            
CONECT    4    1   46                                                       
CONECT    5   21   25                                                       
CONECT    6    9   20                                                       
CONECT    7   22                                                            
CONECT    8   26                                                            
CONECT    9    6                                                            
CONECT   10   17                                                            
CONECT   11   14   23                                                       
CONECT   12   27                                                            
CONECT   13   18    2                                                       
CONECT   14   11                                                            
CONECT   15   28                                                            
CONECT   16   25                                                            
CONECT   17   18   22   10                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20                                                       
CONECT   20   21   19    6                                                  
CONECT   21   20   22    5                                                  
CONECT   22   17   21    7                                                  
CONECT   23   28   24   11                                                  
CONECT   24   23   25                                                       
CONECT   25   26   24    5   16                                             
CONECT   26   25   27    8                                                  
CONECT   27   26   28   12                                                  
CONECT   28   23   27   15                                                  
CONECT   29    1   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

View in JSmol

Synonyms

Value	Source
LacCer(d18:1/20:0)	ChEBI
N-(Eicosanoyl)-1-b-lactosyl-sphing-4-enine	ChEBI
1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-ceramide	HMDB
1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide	HMDB
1-O-(4-O-beta-D-Galactopyranosyl-beta-D-glucopyranosyl)-ceramide	HMDB
beta-D-Galactosyl-1,4-beta-D-glucosylceramide	HMDB
beta-D-Galactosyl-1,4-beta-D-glucosramide	HMDB
C20 Lactosyl ceramide	HMDB
CDH	HMDB
CDW17 Antigen	HMDB
Cytolipin H	HMDB
D-Galactosyl-1,4-beta-D-glucosylceramide	HMDB
D-Galactosyl-1-beta-D-glucosylceramide	HMDB
Gal-beta1->4GLC-beta1->1'cer	HMDB
LacC,4-beta-D-glucosylceramide	HMDB
LacCer	HMDB
Lactosyl ceramide (d18:1/20:0)	HMDB
Lactosyl-N-acylsphingosine	HMDB
Lactosylceramide	HMDB
N-(Eicosanoyl)-1-beta-lactosyl-sphing-4-enine	HMDB
N-(Hexadecanoyl)-1-b-lactosyl-sphing-4-enine	HMDB
N-(Hexadecanoyl)-1-beta-lactosyl-sphing-4-enine	HMDB
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-eicosanoylsphingosine	Generator, HMDB
β-D-Galactosyl-(1->4)-β-D-glucosyl-(11)-N-eicosanoylsphingosine	Generator, HMDB
LacCer d18:1/20:0	HMDB
Lactosylceramide (d18:1,C20:0)	HMDB
Lactosylceramide (d18:1/20:0)	HMDB
Lactosylceramide(d18:1/20:0)	HMDB

Chemical Formula

C₅₀H₉₅NO₁₃

Average Mass

918.2882 Da

Monoisotopic Mass

917.68034 Da

IUPAC Name

N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide

Traditional Name

N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide

CAS Registry Number

Not Available

SMILES

[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1

InChI Key

FGJIXPPBZNPEHW-CRMMDXJYSA-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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methyladenine (CHEBI:18083 )
a small molecule (1-METHYLADENINE )

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	6.64	ALOGPS
logP	9.1	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	227.86 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	249.01 m³·mol⁻¹	ChemAxon
Polarizability	111.95 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

HMDB0011593

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028306

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01290

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481000

PDB ID

Not Available

ChEBI ID

84761

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lactosylcermide (d18:1/20:0) (NP0091507)

MOL for NP0091507 (Lactosylcermide (d18:1/20:0))

3D MOL for NP0091507 (Lactosylcermide (d18:1/20:0))

3D SDF for NP0091507 (Lactosylcermide (d18:1/20:0))

3D-SDF for NP0091507 (Lactosylcermide (d18:1/20:0))

PDB for NP0091507 (Lactosylcermide (d18:1/20:0))

3D PDB for NP0091507 (Lactosylcermide (d18:1/20:0))

SMILES for NP0091507 (Lactosylcermide (d18:1/20:0))

INCHI for NP0091507 (Lactosylcermide (d18:1/20:0))

Structure for NP0091507 (Lactosylcermide (d18:1/20:0))

3D Structure for NP0091507 (Lactosylcermide (d18:1/20:0))