NP-MRD: Showing NP-Card for Mannosyl-inositol-phosphorylceramide (NP0092001)

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Record Information

Version

2.0

Created at

2022-05-11 18:54:24 UTC

Updated at

2022-05-11 18:54:24 UTC

NP-MRD ID

NP0092001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mannosyl-inositol-phosphorylceramide

Description

Mannosyl-inositol-phosphorylceramide, also known as MIPC, belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Mannosyl-inositol-phosphorylceramide was first documented in 1995 (PMID: 7796921). Mannosyl-inositol-phosphorylceramide is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 9323360).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203532D          

 76 77  0  0  0  0            999 V2000
   15.7658  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9093  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7672  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3409  -13.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1935   -6.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -8.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6224   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   -6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END

     RDKit          3D

186187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241203532D          

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   32.9133  -13.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7547  -13.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080  -12.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935  -11.7866    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -11.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790  -11.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7809  -12.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790  -10.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645  -10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935  -10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790   -8.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080  -10.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790   -8.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501   -8.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500  -10.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -6.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -8.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6224   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   -6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -8.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   -5.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 24  1  0  0  0  0
 50 20  1  0  0  0  0
 52 51  2  0  0  0  0
 53 51  1  0  0  0  0
 54 51  1  0  0  0  0
 50 51  1  0  0  0  0
 56 55  1  0  0  0  0
 57 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 57  1  0  0  0  0
 60 58  1  0  0  0  0
 60 59  1  0  0  0  0
 53 55  1  0  0  0  0
 61 57  1  0  0  0  0
 62 59  1  0  0  0  0
 63 60  1  0  0  0  0
 64 58  1  0  0  0  0
 65 56  1  0  0  0  0
 67 66  1  0  0  0  0
 68 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 71 69  1  0  0  0  0
 71 70  1  0  0  0  0
 63 66  1  0  0  0  0
 72 68  1  0  0  0  0
 73 70  1  0  0  0  0
 74 71  1  0  0  0  0
 75 69  1  0  0  0  0
 76 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0092001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)

> <INCHI_KEY>
ZKFACHLEPWMTPW-UHFFFAOYSA-N

> <FORMULA>
C56H110NO18P

> <MOLECULAR_WEIGHT>
1116.4423

> <EXACT_MASS>
1115.746052233

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
132.4305789198467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
8.791212925000004

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.961312991699632

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8429067030880533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.653626817443822

> <JCHEM_POLAR_SURFACE_AREA>
325.85

> <JCHEM_REFRACTIVITY>
288.9589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      29.429 -22.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.763 -22.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.097 -22.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.431 -22.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.764 -22.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.098 -22.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.432 -22.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.765 -22.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.099 -22.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.433 -22.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.766 -22.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.100 -22.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.434 -22.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.767 -22.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.101 -22.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.096 -22.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.762 -22.772   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.096 -20.462   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      29.429 -21.306   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.428 -22.002   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      26.762 -24.312   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      28.096 -25.082   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.096 -26.622   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.429 -24.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.763 -25.082   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.097 -24.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.431 -25.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.764 -24.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.098 -25.082   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.432 -24.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.765 -25.082   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.099 -24.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.433 -25.082   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.766 -24.312   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.100 -25.082   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.434 -24.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.767 -25.082   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.101 -24.313   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.435 -25.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.769 -24.313   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      52.102 -25.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.436 -24.313   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.770 -25.083   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      56.103 -24.313   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.437 -25.083   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      58.771 -24.313   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      60.104 -25.083   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      61.438 -24.314   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      29.409 -25.791   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.095 -22.772   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      22.761 -22.002   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      23.531 -20.668   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.427 -21.232   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.991 -23.335   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      21.427 -19.692   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.094 -18.922   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.761 -18.922   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.094 -17.382   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.761 -17.382   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.427 -16.612   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      24.095 -19.692   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      24.037 -16.955   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.427 -15.072   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.760 -16.612   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.760 -19.692   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      22.761 -14.302   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      22.761 -12.762   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      24.095 -15.072   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      24.095 -11.992   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      25.428 -14.302   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      25.429 -12.762   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      24.095 -15.907   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      26.762 -15.072   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      26.762 -11.992   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      24.095 -10.452   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      25.429  -9.682   0.000  0.00  0.00           O+0
CONECT    1    2   16   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16   20   21                                                  
CONECT   18   16                                                            
CONECT   19    1                                                            
CONECT   20   17   50                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   49                                                  
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   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   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   24                                                            
CONECT   50   20   51                                                       
CONECT   51   52   53   54   50                                             
CONECT   52   51                                                            
CONECT   53   51   55                                                       
CONECT   54   51                                                            
CONECT   55   56   57   53                                                  
CONECT   56   55   58   65                                                  
CONECT   57   55   59   61                                                  
CONECT   58   56   60   64                                                  
CONECT   59   57   60   62                                                  
CONECT   60   58   59   63                                                  
CONECT   61   57                                                            
CONECT   62   59                                                            
CONECT   63   60   66                                                       
CONECT   64   58                                                            
CONECT   65   56                                                            
CONECT   66   67   68   63                                                  
CONECT   67   66   69                                                       
CONECT   68   66   70   72                                                  
CONECT   69   67   71   75                                                  
CONECT   70   68   71   73                                                  
CONECT   71   69   70   74                                                  
CONECT   72   68                                                            
CONECT   73   70                                                            
CONECT   74   71                                                            
CONECT   75   69   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

View in JSmol

Synonyms

Value	Source
MIPC	HMDB
N-[3,4-Dihydroxy-1-({hydroxy[(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxy]phosphoryl}oxy)octadecan-2-yl]-2-hydroxyhexacosanimidate	Generator

Chemical Formula

C₅₆H₁₁₀NO₁₈P

Average Mass

1116.4423 Da

Monoisotopic Mass

1115.74605 Da

IUPAC Name

{[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxy]phosphinic acid

Traditional Name

[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)

InChI Key

ZKFACHLEPWMTPW-UHFFFAOYSA-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 phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Phosphosphingolipids

Direct Parent

Phosphosphingolipids

Alternative Parents

Substituents

Sphingoid-1-phosphate or derivatives
Inositol phosphate
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Phosphoethanolamine
Cyclohexanol
Dialkyl phosphate
Cyclitol or derivatives
Fatty amide
Fatty acyl
Alkyl phosphate
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Cyclic alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.83	ALOGPS
logP	8.79	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	325.85 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	288.96 m³·mol⁻¹	ChemAxon
Polarizability	132.43 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

HMDB0012257

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028896

KNApSAcK ID

Not Available

Chemspider ID

24765756

KEGG Compound ID

Not Available

BioCyc ID

MIPC

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25246093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hechtberger P, Daum G: Intracellular transport of inositol-containing sphingolipids in the yeast, Saccharomyces cerevisiae. FEBS Lett. 1995 Jun 26;367(2):201-4. doi: 10.1016/0014-5793(95)00567-s. [PubMed:7796921 ]
Beeler TJ, Fu D, Rivera J, Monaghan E, Gable K, Dunn TM: SUR1 (CSG1/BCL21), a gene necessary for growth of Saccharomyces cerevisiae in the presence of high Ca2+ concentrations at 37 degrees C, is required for mannosylation of inositolphosphorylceramide. Mol Gen Genet. 1997 Aug;255(6):570-9. doi: 10.1007/s004380050530. [PubMed:9323360 ]

Showing NP-Card for Mannosyl-inositol-phosphorylceramide (NP0092001)

MOL for NP0092001 (Mannosyl-inositol-phosphorylceramide)

3D MOL for NP0092001 (Mannosyl-inositol-phosphorylceramide)

3D SDF for NP0092001 (Mannosyl-inositol-phosphorylceramide)

3D-SDF for NP0092001 (Mannosyl-inositol-phosphorylceramide)

PDB for NP0092001 (Mannosyl-inositol-phosphorylceramide)

3D PDB for NP0092001 (Mannosyl-inositol-phosphorylceramide)

SMILES for NP0092001 (Mannosyl-inositol-phosphorylceramide)

INCHI for NP0092001 (Mannosyl-inositol-phosphorylceramide)

Structure for NP0092001 (Mannosyl-inositol-phosphorylceramide)

3D Structure for NP0092001 (Mannosyl-inositol-phosphorylceramide)