MiMeDB: Showing metabocard for inositol phosphomannosylinositol phosphoceramide (MMDBc0033095)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:34:34 UTC

Update Date

2022-08-31 22:26:02 UTC

Metabolite ID

MMDBc0033095

Metabolite Identification

Common Name

inositol phosphomannosylinositol phosphoceramide

Description

Inositol phosphomannosylinositol phosphoceramide is an intermediate in the sphingolipid metabolism pathway. Sphingolipids are essential components of the plasma membrane in all eukaryotic cells. S. cerevisiae cells make three complex sphingolipids: inositol-phosphoceramide (IPC), mannose-inositol-phosphoceramide (MIPC), and mannosyl-diinositol-phosphorylceramide (M(IP)2C). [Biocyc SPHINGOLIPID-SYN-PWY]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222332D          

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M  END


  Mrv0541 02241222332D          

 91 93  0  0  1  0            999 V2000
   11.2270   -6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9439   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9415   -2.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837   -8.7275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3692   -9.1400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0837   -7.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6547   -8.7274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3693   -7.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6548   -7.9024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7982   -9.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   -9.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -9.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3693   -6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548   -6.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -7.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -7.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0826   -7.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0826   -6.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -7.9024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6537   -7.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -9.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0826   -9.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -8.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3682   -8.7274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5115   -9.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -9.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -8.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -7.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -7.9024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403   -7.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  1  0  0  0
  5  9  1  0  0  0  0
  5 71  1  1  0  0  0
  9  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  1  0  0  0
  8 10  1  6  0  0  0
  9 11  1  6  0  0  0
 21 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  1  1  0  0  0  0
 15 16  1  0  0  0  0
 17 36  1  1  0  0  0
 17 18  1  0  0  0  0
 18 34  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 35  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 15  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 37 38  2  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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 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
 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
 53 63  1  0  0  0  0
 39 64  1  0  0  0  0
 28 16  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 69 70  1  0  0  0  0
 65 71  1  1  0  0  0
 66 72  1  1  0  0  0
 68 73  1  1  0  0  0
 70 91  1  6  0  0  0
 69 74  1  1  0  0  0
 75 74  1  0  0  0  0
 77 76  1  1  0  0  0
 77 78  1  0  0  0  0
 77 84  1  0  0  0  0
 78 80  1  0  0  0  0
 78 79  1  1  0  0  0
 80 85  1  0  0  0  0
 80 81  1  1  0  0  0
 85 82  1  0  0  0  0
 82 84  1  0  0  0  0
 82 83  1  1  0  0  0
 84 86  1  6  0  0  0
 85 87  1  6  0  0  0
 91 90  1  0  0  0  0
 90 88  2  0  0  0  0
 90 89  1  0  0  0  0
 90 76  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033095

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C62H121NO26P2/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(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)49(71)50(72)58(56(60)78)86-62-55(77)54(76)57(44(39-64)85-62)87-91(82,83)89-59-51(73)47(69)46(68)48(70)52(59)74/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59-,60-,62-/m0/s1

> <INCHI_KEY>
LLRAWGAIAQKMSU-DBQPHHGNSA-N

> <FORMULA>
C62H121NO26P2

> <MOLECULAR_WEIGHT>
1358.5628

> <EXACT_MASS>
1357.765206073

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
151.4996814006645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}({[(1S,2R,3R,4S,5S,6R)-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
5.782175033000004

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.111783488167197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.507151587312241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.666899846392403

> <JCHEM_POLAR_SURFACE_AREA>
462.53000000000014

> <JCHEM_REFRACTIVITY>
331.8278999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy[(1S,2R,3R,4S,5S,6R)-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-({hydroxy[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]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  O   UNK     0      20.957 -12.442   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      20.957 -13.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.624 -14.752   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.290 -13.982   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.624 -16.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.291 -16.291   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.625 -17.061   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.291 -14.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.957 -17.061   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      23.625 -13.982   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.957 -18.601   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.290 -12.442   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.957 -10.902   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      19.624 -11.672   0.000  0.00  0.00           P+0
HETATM   15  C   UNK     0       7.621  -4.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.287  -5.512   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.290  -7.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.956  -7.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.290  -9.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.623  -7.822   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.624 -10.132   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.289  -7.052   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.955  -7.822   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.621  -7.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.288  -7.822   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.954  -7.052   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.621  -7.822   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.287  -7.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.289  -5.512   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.955  -4.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.621  -5.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.288  -4.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.954  -5.512   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.956  -5.512   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.623  -9.362   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      19.624  -7.052   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      20.957  -7.822   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.957  -9.362   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.291  -7.052   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.624  -7.822   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.958  -7.052   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.292  -7.822   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.625  -7.052   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.959  -7.822   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.293  -7.052   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.626  -7.822   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.960  -7.052   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.294  -7.822   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.627  -7.052   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.961  -7.822   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.295  -7.052   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.628  -7.822   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.962  -7.052   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.959  -4.742   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.293  -5.512   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.626  -4.742   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.960  -5.512   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.294  -4.742   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.627  -5.512   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.961  -4.742   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.295  -5.512   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.628  -4.742   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      40.962  -5.512   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      22.291  -5.512   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      16.956 -16.291   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.623 -17.061   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      16.956 -14.751   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.289 -16.291   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.623 -13.981   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.289 -14.751   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      18.290 -17.061   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      15.623 -18.601   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      12.955 -17.061   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      15.623 -12.441   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      14.289 -11.671   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.288 -13.981   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       8.955 -14.751   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.621 -13.981   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       7.621 -12.441   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       6.287 -14.751   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       4.954 -13.981   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       7.621 -17.061   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       7.621 -18.601   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       8.955 -16.291   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       6.287 -16.291   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      10.288 -17.061   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       4.954 -17.061   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      11.622 -16.291   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      11.621 -13.211   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0      11.622 -14.751   0.000  0.00  0.00           P+0
HETATM   91  O   UNK     0      12.955 -13.981   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    9   71                                                  
CONECT    6    9    8    7                                                  
CONECT    7    6                                                            
CONECT    8    2    6   10                                                  
CONECT    9    5    6   11                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   21   12   13    1                                             
CONECT   15   16   33                                                       
CONECT   16   15   28                                                       
CONECT   17   36   18   19                                                  
CONECT   18   17   34   20                                                  
CONECT   19   17   21                                                       
CONECT   20   18   35   22                                                  
CONECT   21   14   19                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   16                                                       
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   15   32                                                       
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   17   37                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   64                                                  
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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   63                                                       
CONECT   54   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   53                                                       
CONECT   64   39                                                            
CONECT   65   66   67   71                                                  
CONECT   66   65   68   72                                                  
CONECT   67   65   69                                                       
CONECT   68   66   70   73                                                  
CONECT   69   67   70   74                                                  
CONECT   70   68   69   91                                                  
CONECT   71    5   65                                                       
CONECT   72   66                                                            
CONECT   73   68                                                            
CONECT   74   69   75                                                       
CONECT   75   74                                                            
CONECT   76   77   90                                                       
CONECT   77   76   78   84                                                  
CONECT   78   77   80   79                                                  
CONECT   79   78                                                            
CONECT   80   78   85   81                                                  
CONECT   81   80                                                            
CONECT   82   85   84   83                                                  
CONECT   83   82                                                            
CONECT   84   77   82   86                                                  
CONECT   85   80   82   87                                                  
CONECT   86   84                                                            
CONECT   87   85                                                            
CONECT   88   90                                                            
CONECT   89   90                                                            
CONECT   90   91   88   89   76                                             
CONECT   91   70   90                                                       
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

Synonyms

Not Available

Molecular Formula

C₆₂H₁₂₁NO₂₆P₂

Average Mass

1358.5628

Monoisotopic Mass

1357.765206073

IUPAC Name

{[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}({[(1S,2R,3R,4S,5S,6R)-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy[(1S,2R,3R,4S,5S,6R)-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-({hydroxy[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C62H121NO26P2/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(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)49(71)50(72)58(56(60)78)86-62-55(77)54(76)57(44(39-64)85-62)87-91(82,83)89-59-51(73)47(69)46(68)48(70)52(59)74/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59-,60-,62-/m0/s1

InChI Key

LLRAWGAIAQKMSU-DBQPHHGNSA-N

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	3.87	ALOGPS
logP	5.78	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	462.53 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	331.83 m³·mol⁻¹	ChemAxon
Polarizability	151.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0225019107-db21634e68cbbbaa2db8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-0112309002-e026ed053909067695d8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0nmm-1925334003-345f3f8a8e15287055b2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a71-0039002102-42fe3696a108151215da	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-5159204003-f150f1d3bcff43ff265e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7192400102-fd052c9b120578b450e2	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Funato K, Vallee B, Riezman H: Biosynthesis and trafficking of sphingolipids in the yeast Saccharomyces cerevisiae. Biochemistry. 2002 Dec 24;41(51):15105-14. doi: 10.1021/bi026616d. [PubMed:12484746 ]
Smolka MB, Albuquerque CP, Chen SH, Zhou H: Proteome-wide identification of in vivo targets of DNA damage checkpoint kinases. Proc Natl Acad Sci U S A. 2007 Jun 19;104(25):10364-9. doi: 10.1073/pnas.0701622104. Epub 2007 Jun 11. [PubMed:17563356 ]
Albuquerque CP, Smolka MB, Payne SH, Bafna V, Eng J, Zhou H: A multidimensional chromatography technology for in-depth phosphoproteome analysis. Mol Cell Proteomics. 2008 Jul;7(7):1389-96. doi: 10.1074/mcp.M700468-MCP200. Epub 2008 Apr 11. [PubMed:18407956 ]
Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]

Showing metabocard for inositol phosphomannosylinositol phosphoceramide (MMDBc0033095)

MOL for #<Metabolite:0x0000556b691dd560>

3D MOL for #<Metabolite:0x0000556b691dd560>

3D SDF for #<Metabolite:0x0000556b691dd560>

3D-SDF for #<Metabolite:0x0000556b691dd560>

PDB for #<Metabolite:0x0000556b691dd560>

3D PDB for #<Metabolite:0x0000556b691dd560>

SMILES for #<Metabolite:0x0000556b691dd560>

INCHI for #<Metabolite:0x0000556b691dd560>

Structure for #<Metabolite:0x0000556b691dd560>

3D Structure for #<Metabolite:0x0000556b691dd560>