NP-MRD: Showing NP-Card for n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid (NP0174671)

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Record Information

Version

1.0

Created at

2022-09-03 11:57:32 UTC

Updated at

2022-09-03 11:57:32 UTC

NP-MRD ID

NP0174671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid

Description

N-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid is found in Marinomonas communis. Based on a literature review very few articles have been published on N-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032213572D          

 88 89  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END


  Mrv1652309032213572D          

 88 89  0  0  0  0            999 V2000
  -11.5272   -5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6664   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2156    5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    6.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    5.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    5.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    6.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    5.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    6.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    7.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    8.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    9.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   10.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   11.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   11.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   12.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    1.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  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  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 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
 52 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 35 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 27 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(O)=NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(O)C(O)C2N=C(O)CC(CCCCCCC)OC(=O)CC(O)CCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H119N2O21P/c1-6-11-16-21-22-23-24-29-34-39-54(72)82-48(37-32-27-19-14-9-4)42-53(71)66-58-62(86-56(74)41-47(69)36-31-26-18-13-8-3)60(76)51(85-64(58)87-88(78,79)80)45-81-63-57(61(77)59(75)50(44-67)84-63)65-52(70)43-49(38-33-28-20-15-10-5)83-55(73)40-46(68)35-30-25-17-12-7-2/h46-51,57-64,67-69,75-77H,6-45H2,1-5H3,(H,65,70)(H,66,71)(H2,78,79,80)

> <INCHI_KEY>
MNZSQEOUUWNMGH-UHFFFAOYSA-N

> <FORMULA>
C64H119N2O21P

> <MOLECULAR_WEIGHT>
1283.623

> <EXACT_MASS>
1282.804295858

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
207

> <JCHEM_AVERAGE_POLARIZABILITY>
144.90019047450727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
12.588048774666664

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.763288984154874

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.033251392522232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272704907209548

> <JCHEM_POLAR_SURFACE_AREA>
359.90999999999997

> <JCHEM_REFRACTIVITY>
329.3435999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.517  -9.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.997  -8.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.485  -9.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.477  -7.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.964  -8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.956  -7.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.444  -7.391   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.436  -6.227   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.924  -6.518   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.915  -5.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.403  -5.645   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.899  -7.100   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.395  -4.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.883  -4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.379  -6.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.866  -6.518   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.362  -7.973   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.850  -8.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.346  -9.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.166 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.670 -11.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.875  -3.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.362  -3.898   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.858  -5.353   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.354  -2.734   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.858  -1.279   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.370  -0.988   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.379  -2.152   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      -5.891  -1.861   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      -5.600  -0.349   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.182  -3.373   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.403  -1.570   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.875   0.467   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.866   1.631   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.370   3.086   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.362   4.251   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.866   5.706   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.379   5.997   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.883   7.452   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.395   7.743   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.403   6.579   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.875   8.616   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.379  10.071   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.362   8.325   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.354   9.489   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.858   6.870   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -0.346   6.579   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       0.662   7.743   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.158   9.198   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.174   7.452   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.183   8.616   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.695   8.325   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.703   9.489   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.215   9.198   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.223  10.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.736  10.071   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.744  11.235   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.256  10.944   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.679  10.071   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.687  11.235   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.199  10.944   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.183  12.691   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.191  13.855   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.703  13.564   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.687  15.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.695  16.474   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.191  17.929   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.199  19.093   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.695  20.548   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.703  21.713   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.199  23.168   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.354   1.340   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -0.346   2.504   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.850  -0.115   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       0.662  -0.406   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       1.670   0.758   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       1.166   2.213   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       3.183   0.467   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.191   1.631   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       3.687   3.086   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       5.703   1.340   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       6.711   2.504   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.223   2.213   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       9.232   3.378   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.744   3.086   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      11.752   4.251   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      13.264   3.960   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   75                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36   73                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   60                                                  
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                                                            
CONECT   60   52   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   35   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   27   76                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

View in JSmol

Synonyms

Value	Source
N-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidate	Generator

Chemical Formula

C₆₄H₁₁₉N₂O₂₁P

Average Mass

1283.6230 Da

Monoisotopic Mass

1282.80430 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(O)=NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(O)C(O)C2N=C(O)CC(CCCCCCC)OC(=O)CC(O)CCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCC

InChI Identifier

InChI=1S/C64H119N2O21P/c1-6-11-16-21-22-23-24-29-34-39-54(72)82-48(37-32-27-19-14-9-4)42-53(71)66-58-62(86-56(74)41-47(69)36-31-26-18-13-8-3)60(76)51(85-64(58)87-88(78,79)80)45-81-63-57(61(77)59(75)50(44-67)84-63)65-52(70)43-49(38-33-28-20-15-10-5)83-55(73)40-46(68)35-30-25-17-12-7-2/h46-51,57-64,67-69,75-77H,6-45H2,1-5H3,(H,65,70)(H,66,71)(H2,78,79,80)

InChI Key

MNZSQEOUUWNMGH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marinomonas communis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Saccharolipid
Acylaminosugar
N-acyl-alpha-hexosamine
Disaccharide phosphate
O-glycosyl compound
Glycosyl compound
Disaccharide
Tricarboxylic acid or derivatives
Monoalkyl phosphate
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
N-acyl-amine
Hydroxy acid
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
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	5.27	ALOGPS
logP	12.59	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	359.91 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	329.34 m³·mol⁻¹	ChemAxon
Polarizability	144.9 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

163062994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid (NP0174671)

MOL for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

3D MOL for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

3D SDF for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

3D-SDF for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

PDB for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

3D PDB for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

SMILES for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

INCHI for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

Structure for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)

3D Structure for NP0174671 (n-[6-({[4,5-dihydroxy-3-({1-hydroxy-3-[(3-hydroxydecanoyl)oxy]decylidene}amino)-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-hydroxy-4-[(3-hydroxydecanoyl)oxy]-2-(phosphonooxy)oxan-3-yl]-3-(dodecanoyloxy)decanimidic acid)