NP-MRD: Showing NP-Card for Lactosylceramide (d18:1/16:0) (NP0087615)

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Record Information

Version

2.0

Created at

2022-05-11 16:54:52 UTC

Updated at

2022-05-11 16:54:52 UTC

NP-MRD ID

NP0087615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lactosylceramide (d18:1/16:0)

Description

LacCer(d18:1/16:0), Also known as lactosylceramide or CDH, belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. LacCer(d18:1/16:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(11')-N-acylsphingosine in which the acyl group specified is hexadecanoyl.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306122023092D          

 62 63  0  0  0  0            999 V2000
10001.4651 9993.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1796 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8776 9993.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0525 9993.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.7506 9994.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7506 9995.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0365 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3224 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6083 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8941 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1800 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4659 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7518 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0376 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3235 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6094 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8953 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1811 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4670 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7529 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0388 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3380 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3380 9992.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6239 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9098 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1957 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4815 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7674 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0533 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3392 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6250 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9109 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1968 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4827 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7685 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0544 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3403 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.6262 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7395 9995.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3109 9996.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7395 9993.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.1659 9996.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.0252 9996.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3109 9993.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.1659 9993.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.5925 9995.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8885 9993.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.8782 9992.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.5925 9993.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.7395 9994.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10004.3130 9993.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6009 9994.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6009 9995.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3130 9995.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.0250 9995.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.0250 9994.3392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.1659 9993.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.4539 9994.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.4539 9995.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.1659 9995.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10007.8780 9995.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.8780 9994.3392    0.0000 C   0  0  1  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 22  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  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
 40 43  1  0  0  0  0
 45 48  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 39  1  1  0  0  0
 54 40  1  6  0  0  0
 56 41  1  6  0  0  0
 51 44  1  1  0  0  0
 52 47  1  6  0  0  0
 57 62  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
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 39 59  1  0  0  0  0
 59 50  1  6  0  0  0
 60 42  1  6  0  0  0
 57 45  1  1  0  0  0
 61 46  1  1  0  0  0
 62 49  1  1  0  0  0
 47  2  1  0  0  0  0
M  END

     RDKit          3D

147148  0  0  0  0  0  0  0  0999 V2000
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    1.6322   -7.5255    3.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1523   -5.3540    2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3769    4.5302   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306122023092D          

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10007.8780 9994.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0087615

> <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)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1

> <INCHI_KEY>
HLIJNIKSBCIDGO-QKLMXXKVSA-N

> <FORMULA>
C46H87NO13

> <MOLECULAR_WEIGHT>
862.1819

> <EXACT_MASS>
861.617741875

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.33029232630608

> <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]hexadecanamide

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
7.323683852333329

> <ALOGPS_LOGS>
-4.86

> <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>
230.60230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 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]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-20         0                                  
HETATM    1  C   UNK     0    8669.4028655.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.7358656.100   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8670.1728653.996   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0    8668.6318653.996   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8668.0688656.100   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8668.0688657.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8666.7358655.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.4028656.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.0698655.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.7368656.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.4038655.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8660.0708656.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8658.7378655.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8657.4048656.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8656.0718655.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8654.7388656.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8653.4058655.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8652.0718656.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8650.7388655.329   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8649.4058656.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8648.0728655.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.2988653.226   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8667.2988651.786   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8665.9658653.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8664.6328653.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8663.2998653.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8661.9658653.226   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8660.6328653.997   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8659.2998653.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8657.9678653.997   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8656.6338653.226   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8655.3008653.997   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8653.9678653.226   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8652.6348653.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8651.3018653.226   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8649.9688653.997   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8648.6358653.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8647.3028653.997   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0    8677.3808658.403   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0    8674.7148659.939   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8677.3808655.330   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8680.0438659.939   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8676.0478660.710   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8674.7148653.793   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    8680.0438653.793   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0    8682.7068658.403   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0    8672.0598655.330   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8681.3738653.025   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    8682.7068655.330   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0    8677.3808656.865   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0    8674.7188655.332   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8673.3888656.100   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0    8673.3888657.635   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0    8674.7188658.402   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8676.0478657.635   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8676.0478656.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8680.0438655.332   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0    8678.7148656.100   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0    8678.7148657.635   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8680.0438658.402   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8681.3728657.635   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8681.3728656.100   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1   47                                                       
CONECT    3    1                                                            
CONECT    4    1   22                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   55   59                                                       
CONECT   40   43   54                                                       
CONECT   41   56                                                            
CONECT   42   60                                                            
CONECT   43   40                                                            
CONECT   44   51                                                            
CONECT   45   48   57                                                       
CONECT   46   61                                                            
CONECT   47   52    2                                                       
CONECT   48   45                                                            
CONECT   49   62                                                            
CONECT   50   59                                                            
CONECT   51   52   56   44                                                  
CONECT   52   51   53   47                                                  
CONECT   53   52   54                                                       
CONECT   54   55   53   40                                                  
CONECT   55   54   56   39                                                  
CONECT   56   51   55   41                                                  
CONECT   57   62   58   45                                                  
CONECT   58   57   59                                                       
CONECT   59   60   58   39   50                                             
CONECT   60   59   61   42                                                  
CONECT   61   60   62   46                                                  
CONECT   62   57   61   49                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Value	Source
LacCer(d18:1/16:0)	ChEBI
N-(Hexadecanoyl)-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
CDH	HMDB
CDW17 Antigen	HMDB
Cytopylin H	HMDB
D-Galactosyl-1,4-beta-D-glucosylceramide	HMDB
Gal-beta1->4GLC-beta1->1'cer	HMDB
LacCer	HMDB
Lactosyl ceramide (d18:1/16:0)	HMDB
Lactosyl-N-acylsphingosine	HMDB
Lactosylceramide	HMDB
N-(Hexadecanoyl)-1-beta-lactosyl-sphing-4-enine	HMDB
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-hexadecanoylsphingosine	Generator, HMDB
β-D-Galactosyl-(1->4)-β-D-glucosyl-(11)-N-hexadecanoylsphingosine	Generator, HMDB
Lactosyl-N-palmitoyl-sphingosine	HMDB
N-(Hexadecanoyl)-1-β-lactosyl-sphing-4-enine	MetBuilder
Lactosylceramide(d18:1/16:0)	MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-sphingosine	MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-D-erythro-sphingosine	MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-4-sphingenine	MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-D-sphingosine	MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-sphingenine	MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-erythro-4-sphingenine	MetBuilder

Chemical Formula

C₄₆H₈₇NO₁₃

Average Mass

862.1819 Da

Monoisotopic Mass

861.61774 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]hexadecanamide

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]hexadecanamide

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)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1

InChI Key

HLIJNIKSBCIDGO-QKLMXXKVSA-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 glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine (CHEBI:84758 )

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	5.81	ALOGPS
logP	7.32	ChemAxon
logS	-4.9	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	36	ChemAxon
Refractivity	230.6 m³·mol⁻¹	ChemAxon
Polarizability	103.33 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

HMDB0006750

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024055

KNApSAcK ID

Not Available

Chemspider ID

24765743

KEGG Compound ID

C01290

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477895

PDB ID

Not Available

ChEBI ID

84758

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lactosylceramide (d18:1/16:0) (NP0087615)

MOL for NP0087615 (Lactosylceramide (d18:1/16:0))

3D MOL for NP0087615 (Lactosylceramide (d18:1/16:0))

3D SDF for NP0087615 (Lactosylceramide (d18:1/16:0))

3D-SDF for NP0087615 (Lactosylceramide (d18:1/16:0))

PDB for NP0087615 (Lactosylceramide (d18:1/16:0))

3D PDB for NP0087615 (Lactosylceramide (d18:1/16:0))

SMILES for NP0087615 (Lactosylceramide (d18:1/16:0))

INCHI for NP0087615 (Lactosylceramide (d18:1/16:0))

Structure for NP0087615 (Lactosylceramide (d18:1/16:0))

3D Structure for NP0087615 (Lactosylceramide (d18:1/16:0))