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Showing metabocard for AzII (HMDB0034543)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:24:34 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034543
Secondary Accession Numbers
  • HMDB34543
Metabolite Identification
Common NameAzII
DescriptionAzII belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on AzII.
Structure
Data?1563862578
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034543 (AzII)


  Mrv0541 05061307532D          

 77 85  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034543 (AzII)

HMDB0034543
     RDKit          3D
AzII
159167  0  0  0  0  0  0  0  0999 V2000
   10.6615    4.8182   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    3.3405   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    2.8025   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856    3.6238   -2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031    1.3558   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482    0.7978   -2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697    0.6062   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5403    1.3617    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034543 (AzII)


  Mrv0541 05061307532D          

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M  END
> <DATABASE_ID>
HMDB0034543

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69)

> <INCHI_KEY>
XIOUCIKZATWNIJ-UHFFFAOYSA-N

> <FORMULA>
C54H82O23

> <MOLECULAR_WEIGHT>
1099.2151

> <EXACT_MASS>
1098.52468893

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
116.42642350163676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.8940915683333344

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.536935039246902

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9036226812071395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7322776242328297

> <JCHEM_POLAR_SURFACE_AREA>
367.8100000000001

> <JCHEM_REFRACTIVITY>
263.1902000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034543 (AzII)

HMDB0034543
     RDKit          3D
AzII
159167  0  0  0  0  0  0  0  0999 V2000
   10.6615    4.8182   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    3.3405   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    2.8025   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856    3.6238   -2.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031    1.3558   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482    0.7978   -2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697    0.6062   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6553    1.1337    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486    0.4489    1.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938   -0.4287    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535   -1.8479    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0224   -0.0607   -3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0757   -2.0262   -1.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3327    1.3323   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1870    4.8797    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879    3.7349    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3610    5.0903    2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7329    3.5021    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9596    3.9475   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5416    2.0123    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4670    1.3064    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.5222   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.6284   -2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.7511   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.8568   -3.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.1762   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.1964   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.8562   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    0.7737    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    2.0207    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.7471    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    1.7482    2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.1571    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    1.3617    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.0689    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690    0.4205    3.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    2.5229    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822    5.1872    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    5.3117   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0140    4.0658   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990    0.8820    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0186   -0.4589   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    0.9534   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7606   -2.6278   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1068   -0.4027    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367    0.7799    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7429    1.9390    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815    3.0655    3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2909    3.8021    4.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0548    5.4948    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5086    3.3777    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2023    5.5843    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9088    4.0422   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9250    4.2082   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6850    1.7663   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3431    1.7641    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.2683   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.7642   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.5238   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -2.6517   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.8881   -3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.1279   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    0.9153   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.1414   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    0.1120   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    0.7781   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8279   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    2.7890    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    2.6441    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.8469    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.7721    3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    1.3947    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    2.7503    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    2.1120    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.3529   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    2.1745    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    1.7348    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -0.2924    4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    1.4057    3.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.5153    3.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
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 76159  1  0
M  END
Download

PDB for HMDB0034543 (AzII)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.223  -0.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.878  -1.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.898  -1.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.222  -6.245   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.220  -6.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.876 -11.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.221  -8.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.904  -6.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.887  -4.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.554  -5.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.554 -10.095   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.447  -7.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.886  -7.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.887  -9.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.888  -7.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.555  -7.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.223  -5.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.555  -3.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.222  -3.165   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.116 -19.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.104 -11.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.223  -2.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.221  -5.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.555  -4.705   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.557  -4.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.782 -18.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.220  -9.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.554  -7.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.447  -9.325   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.222  -4.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.889  -4.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.557  -3.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.448 -19.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.115 -18.565   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.782  -7.785   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.449 -13.945   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.782  -9.325   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.116 -14.715   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.115 -17.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.448  -7.015   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.450 -12.405   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.448 -10.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.782 -13.945   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.448  -5.475   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.783 -11.635   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.448 -16.255   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.115  -9.325   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.782 -12.405   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.888  -2.395   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.888  -5.475   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.220  -7.785   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.886 -10.095   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.221  -7.015   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.887  -7.785   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.116 -20.875   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.423 -12.722   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.890  -5.475   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.890  -2.395   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.448 -20.875   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.781 -19.335   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.116  -7.015   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.783 -14.715   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.116 -10.095   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -7.116 -16.255   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.781 -16.255   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -3.115  -4.705   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.782  -4.705   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -9.783 -10.095   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -11.117 -12.405   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.889  -3.165   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -5.782 -17.025   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.556  -5.475   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.781 -10.095   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -3.115  -7.785   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -7.116 -11.635   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -4.449 -14.715   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -4.448 -11.635   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   49                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   10   23                                                       
CONECT   10    9   28                                                       
CONECT   11   14   27                                                       
CONECT   12   13   29                                                       
CONECT   13   12   51                                                       
CONECT   14   11   54                                                       
CONECT   15   16   50                                                       
CONECT   16   15   53                                                       
CONECT   17   25   31                                                       
CONECT   18   24   49                                                       
CONECT   19   30   49                                                       
CONECT   20   26   55                                                       
CONECT   21   52   56                                                       
CONECT   22    1   32   70                                                  
CONECT   23    9   24   53                                                  
CONECT   24   18   23   50                                                  
CONECT   25   17   32   57                                                  
CONECT   26   20   33   71                                                  
CONECT   27   11   51   52                                                  
CONECT   28   10   51   54                                                  
CONECT   29   12   52   73                                                  
CONECT   30   19   50   72                                                  
CONECT   31   17   70   72                                                  
CONECT   32   22   25   58                                                  
CONECT   33   26   34   59                                                  
CONECT   34   33   39   60                                                  
CONECT   35   37   40   61                                                  
CONECT   36   38   41   62                                                  
CONECT   37   35   42   63                                                  
CONECT   38   36   43   64                                                  
CONECT   39   34   46   65                                                  
CONECT   40   35   44   74                                                  
CONECT   41   36   45   75                                                  
CONECT   42   37   47   77                                                  
CONECT   43   38   48   76                                                  
CONECT   44   40   66   67                                                  
CONECT   45   41   68   69                                                  
CONECT   46   39   71   76                                                  
CONECT   47   42   73   74                                                  
CONECT   48   43   75   77                                                  
CONECT   49    2    3   18   19                                             
CONECT   50    4   15   24   30                                             
CONECT   51    5   13   27   28                                             
CONECT   52    6   21   27   29                                             
CONECT   53    7   16   23   54                                             
CONECT   54    8   14   28   53                                             
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   25                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
CONECT   66   44                                                            
CONECT   67   44                                                            
CONECT   68   45                                                            
CONECT   69   45                                                            
CONECT   70   22   31                                                       
CONECT   71   26   46                                                       
CONECT   72   30   31                                                       
CONECT   73   29   47                                                       
CONECT   74   40   47                                                       
CONECT   75   41   48                                                       
CONECT   76   43   46                                                       
CONECT   77   42   48                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0034543 (AzII)

COMPND    HMDB0034543
HETATM    1  C1  UNL     1      10.662   4.818  -0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.648   3.341  -0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.428   2.802  -1.292  1.00  0.00           C  
HETATM    4  O1  UNL     1      12.186   3.624  -2.093  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.403   1.356  -1.400  1.00  0.00           C  
HETATM    6  O2  UNL     1      11.648   0.798  -2.492  1.00  0.00           O  
HETATM    7  C5  UNL     1      11.070   0.606  -0.138  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.655   1.134   0.220  1.00  0.00           C  
HETATM    9  O3  UNL     1       9.249   0.449   1.322  1.00  0.00           O  
HETATM   10  C7  UNL     1       8.194  -0.429   1.163  1.00  0.00           C  
HETATM   11  C8  UNL     1       8.553  -1.848   1.509  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.445  -2.738   1.050  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.477  -4.081   1.786  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.709  -3.120  -0.420  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.094  -2.161   1.176  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.017  -0.993   2.125  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.589  -0.524   2.022  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.696  -1.333   2.547  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.251  -0.889   2.447  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.132  -0.516   0.979  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.846  -0.828   0.336  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.798  -2.365   0.165  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.414  -0.458   1.039  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.362   0.354   0.180  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.616  -0.319  -1.181  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.284  -1.497  -1.028  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.534  -1.581  -1.538  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.750  -2.577  -2.450  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.852  -3.836  -1.868  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.896  -4.927  -2.865  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.978  -6.105  -2.413  1.00  0.00           O  
HETATM   32  O7  UNL     1      -3.854  -4.760  -4.228  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.035  -3.909  -0.920  1.00  0.00           C  
HETATM   34  O8  UNL     1      -5.163  -5.183  -0.377  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.987  -2.826   0.127  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.252  -2.725   0.716  1.00  0.00           O  
HETATM   37  C28 UNL     1      -4.669  -1.521  -0.518  1.00  0.00           C  
HETATM   38  O10 UNL     1      -5.834  -1.128  -1.232  1.00  0.00           O  
HETATM   39  C29 UNL     1      -6.302   0.097  -0.846  1.00  0.00           C  
HETATM   40  O11 UNL     1      -6.151   0.930  -2.001  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.513   0.172  -3.099  1.00  0.00           C  
HETATM   42  C31 UNL     1      -6.129   0.868  -4.369  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.553   1.979  -4.320  1.00  0.00           O  
HETATM   44  O13 UNL     1      -6.389   0.323  -5.614  1.00  0.00           O  
HETATM   45  C32 UNL     1      -8.022  -0.061  -3.084  1.00  0.00           C  
HETATM   46  O14 UNL     1      -8.337  -0.923  -4.137  1.00  0.00           O  
HETATM   47  C33 UNL     1      -8.419  -0.703  -1.795  1.00  0.00           C  
HETATM   48  O15 UNL     1      -8.076  -2.026  -1.670  1.00  0.00           O  
HETATM   49  C34 UNL     1      -7.786   0.045  -0.612  1.00  0.00           C  
HETATM   50  O16 UNL     1      -8.333   1.332  -0.675  1.00  0.00           O  
HETATM   51  C35 UNL     1      -9.113   1.677   0.396  1.00  0.00           C  
HETATM   52  O17 UNL     1      -8.536   2.679   1.191  1.00  0.00           O  
HETATM   53  C36 UNL     1      -9.415   2.896   2.258  1.00  0.00           C  
HETATM   54  C37 UNL     1      -8.669   3.649   3.326  1.00  0.00           C  
HETATM   55  O18 UNL     1      -8.187   4.880   2.908  1.00  0.00           O  
HETATM   56  C38 UNL     1     -10.588   3.735   1.812  1.00  0.00           C  
HETATM   57  O19 UNL     1     -10.361   5.090   2.061  1.00  0.00           O  
HETATM   58  C39 UNL     1     -10.733   3.502   0.313  1.00  0.00           C  
HETATM   59  O20 UNL     1     -11.960   3.947  -0.141  1.00  0.00           O  
HETATM   60  C40 UNL     1     -10.542   2.012   0.057  1.00  0.00           C  
HETATM   61  O21 UNL     1     -11.467   1.306   0.842  1.00  0.00           O  
HETATM   62  C41 UNL     1      -0.321  -0.522  -1.917  1.00  0.00           C  
HETATM   63  C42 UNL     1      -0.268   0.628  -2.983  1.00  0.00           C  
HETATM   64  C43 UNL     1      -0.210  -1.751  -2.735  1.00  0.00           C  
HETATM   65  O22 UNL     1      -1.135  -1.857  -3.775  1.00  0.00           O  
HETATM   66  C44 UNL     1       0.804  -0.176  -1.018  1.00  0.00           C  
HETATM   67  C45 UNL     1       2.174  -0.196  -1.569  1.00  0.00           C  
HETATM   68  C46 UNL     1       3.002   0.856  -0.823  1.00  0.00           C  
HETATM   69  C47 UNL     1       2.841   0.774   0.689  1.00  0.00           C  
HETATM   70  C48 UNL     1       2.043   2.021   1.061  1.00  0.00           C  
HETATM   71  C49 UNL     1       4.161   0.747   1.429  1.00  0.00           C  
HETATM   72  C50 UNL     1       4.181   1.748   2.585  1.00  0.00           C  
HETATM   73  C51 UNL     1       5.310   1.157   0.518  1.00  0.00           C  
HETATM   74  C52 UNL     1       6.540   1.362   1.409  1.00  0.00           C  
HETATM   75  C53 UNL     1       7.024   0.069   1.995  1.00  0.00           C  
HETATM   76  C54 UNL     1       7.669   0.420   3.347  1.00  0.00           C  
HETATM   77  O23 UNL     1       9.884   2.523   0.471  1.00  0.00           O  
HETATM   78  H1  UNL     1      11.582   5.187   0.304  1.00  0.00           H  
HETATM   79  H2  UNL     1      10.537   5.312  -1.204  1.00  0.00           H  
HETATM   80  H3  UNL     1       9.803   5.102   0.437  1.00  0.00           H  
HETATM   81  H4  UNL     1      13.014   4.066  -1.668  1.00  0.00           H  
HETATM   82  H5  UNL     1      11.799   0.882   0.630  1.00  0.00           H  
HETATM   83  H6  UNL     1      11.019  -0.459  -0.391  1.00  0.00           H  
HETATM   84  H7  UNL     1       9.087   0.953  -0.703  1.00  0.00           H  
HETATM   85  H8  UNL     1       7.884  -0.405   0.103  1.00  0.00           H  
HETATM   86  H9  UNL     1       9.486  -2.086   0.968  1.00  0.00           H  
HETATM   87  H10 UNL     1       8.728  -2.036   2.576  1.00  0.00           H  
HETATM   88  H11 UNL     1       8.223  -4.738   1.296  1.00  0.00           H  
HETATM   89  H12 UNL     1       7.809  -3.910   2.827  1.00  0.00           H  
HETATM   90  H13 UNL     1       6.461  -4.550   1.757  1.00  0.00           H  
HETATM   91  H14 UNL     1       8.798  -3.219  -0.598  1.00  0.00           H  
HETATM   92  H15 UNL     1       7.330  -2.336  -1.091  1.00  0.00           H  
HETATM   93  H16 UNL     1       7.244  -4.082  -0.651  1.00  0.00           H  
HETATM   94  H17 UNL     1       5.593  -1.956   0.202  1.00  0.00           H  
HETATM   95  H18 UNL     1       5.409  -2.955   1.630  1.00  0.00           H  
HETATM   96  H19 UNL     1       6.150  -1.451   3.153  1.00  0.00           H  
HETATM   97  H20 UNL     1       3.901  -2.261   3.030  1.00  0.00           H  
HETATM   98  H21 UNL     1       1.977  -0.115   3.150  1.00  0.00           H  
HETATM   99  H22 UNL     1       1.577  -1.748   2.664  1.00  0.00           H  
HETATM  100  H23 UNL     1       2.881  -1.249   0.472  1.00  0.00           H  
HETATM  101  H24 UNL     1       1.404  -2.676  -0.710  1.00  0.00           H  
HETATM  102  H25 UNL     1      -0.203  -2.761   0.237  1.00  0.00           H  
HETATM  103  H26 UNL     1       1.354  -2.775   1.033  1.00  0.00           H  
HETATM  104  H27 UNL     1      -1.035  -1.374   1.315  1.00  0.00           H  
HETATM  105  H28 UNL     1      -0.307   0.054   1.997  1.00  0.00           H  
HETATM  106  H29 UNL     1      -2.368   0.301   0.695  1.00  0.00           H  
HETATM  107  H30 UNL     1      -1.142   1.406   0.090  1.00  0.00           H  
HETATM  108  H31 UNL     1      -2.284   0.407  -1.718  1.00  0.00           H  
HETATM  109  H32 UNL     1      -3.676  -0.596  -2.097  1.00  0.00           H  
HETATM  110  H33 UNL     1      -2.940  -3.981  -1.255  1.00  0.00           H  
HETATM  111  H34 UNL     1      -2.948  -4.752  -4.682  1.00  0.00           H  
HETATM  112  H35 UNL     1      -5.960  -3.748  -1.533  1.00  0.00           H  
HETATM  113  H36 UNL     1      -5.479  -5.106   0.564  1.00  0.00           H  
HETATM  114  H37 UNL     1      -4.227  -3.153   0.869  1.00  0.00           H  
HETATM  115  H38 UNL     1      -6.174  -2.981   1.676  1.00  0.00           H  
HETATM  116  H39 UNL     1      -4.498  -0.684   0.197  1.00  0.00           H  
HETATM  117  H40 UNL     1      -5.745   0.566  -0.005  1.00  0.00           H  
HETATM  118  H41 UNL     1      -6.038  -0.819  -3.155  1.00  0.00           H  
HETATM  119  H42 UNL     1      -6.056  -0.633  -5.775  1.00  0.00           H  
HETATM  120  H43 UNL     1      -8.544   0.900  -3.178  1.00  0.00           H  
HETATM  121  H44 UNL     1      -8.998  -1.589  -3.820  1.00  0.00           H  
HETATM  122  H45 UNL     1      -9.533  -0.641  -1.741  1.00  0.00           H  
HETATM  123  H46 UNL     1      -8.761  -2.628  -1.342  1.00  0.00           H  
HETATM  124  H47 UNL     1      -8.107  -0.403   0.325  1.00  0.00           H  
HETATM  125  H48 UNL     1      -9.137   0.780   1.084  1.00  0.00           H  
HETATM  126  H49 UNL     1      -9.743   1.939   2.674  1.00  0.00           H  
HETATM  127  H50 UNL     1      -7.781   3.066   3.672  1.00  0.00           H  
HETATM  128  H51 UNL     1      -9.291   3.802   4.236  1.00  0.00           H  
HETATM  129  H52 UNL     1      -8.055   5.495   3.666  1.00  0.00           H  
HETATM  130  H53 UNL     1     -11.509   3.378   2.284  1.00  0.00           H  
HETATM  131  H54 UNL     1     -11.202   5.584   1.873  1.00  0.00           H  
HETATM  132  H55 UNL     1      -9.909   4.042  -0.221  1.00  0.00           H  
HETATM  133  H56 UNL     1     -11.925   4.208  -1.086  1.00  0.00           H  
HETATM  134  H57 UNL     1     -10.685   1.766  -1.017  1.00  0.00           H  
HETATM  135  H58 UNL     1     -12.343   1.764   0.747  1.00  0.00           H  
HETATM  136  H59 UNL     1       0.350   0.268  -3.825  1.00  0.00           H  
HETATM  137  H60 UNL     1      -1.296   0.764  -3.333  1.00  0.00           H  
HETATM  138  H61 UNL     1       0.172   1.524  -2.546  1.00  0.00           H  
HETATM  139  H62 UNL     1      -0.476  -2.652  -2.094  1.00  0.00           H  
HETATM  140  H63 UNL     1       0.779  -1.888  -3.213  1.00  0.00           H  
HETATM  141  H64 UNL     1      -1.789  -1.128  -3.793  1.00  0.00           H  
HETATM  142  H65 UNL     1       0.588   0.915  -0.785  1.00  0.00           H  
HETATM  143  H66 UNL     1       2.725  -1.141  -1.501  1.00  0.00           H  
HETATM  144  H67 UNL     1       2.230   0.112  -2.643  1.00  0.00           H  
HETATM  145  H68 UNL     1       4.004   0.778  -1.201  1.00  0.00           H  
HETATM  146  H69 UNL     1       2.599   1.828  -1.242  1.00  0.00           H  
HETATM  147  H70 UNL     1       2.677   2.789   1.598  1.00  0.00           H  
HETATM  148  H71 UNL     1       1.774   2.644   0.156  1.00  0.00           H  
HETATM  149  H72 UNL     1       1.207   1.847   1.724  1.00  0.00           H  
HETATM  150  H73 UNL     1       3.265   1.772   3.182  1.00  0.00           H  
HETATM  151  H74 UNL     1       4.941   1.395   3.313  1.00  0.00           H  
HETATM  152  H75 UNL     1       4.542   2.750   2.276  1.00  0.00           H  
HETATM  153  H76 UNL     1       5.130   2.112   0.026  1.00  0.00           H  
HETATM  154  H77 UNL     1       5.645   0.353  -0.163  1.00  0.00           H  
HETATM  155  H78 UNL     1       6.442   2.174   2.124  1.00  0.00           H  
HETATM  156  H79 UNL     1       7.303   1.735   0.678  1.00  0.00           H  
HETATM  157  H80 UNL     1       7.342  -0.292   4.129  1.00  0.00           H  
HETATM  158  H81 UNL     1       7.273   1.406   3.646  1.00  0.00           H  
HETATM  159  H82 UNL     1       8.743   0.515   3.250  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    3   77
CONECT    3    4    5
CONECT    4   81
CONECT    5    6    6    7
CONECT    7    8   82   83
CONECT    8    9   77   84
CONECT    9   10
CONECT   10   11   75   85
CONECT   11   12   86   87
CONECT   12   13   14   15
CONECT   13   88   89   90
CONECT   14   91   92   93
CONECT   15   16   94   95
CONECT   16   17   75   96
CONECT   17   18   18   71
CONECT   18   19   97
CONECT   19   20   98   99
CONECT   20   21   69  100
CONECT   21   22   23   66
CONECT   22  101  102  103
CONECT   23   24  104  105
CONECT   24   25  106  107
CONECT   25   26   62  108
CONECT   26   27
CONECT   27   28   37  109
CONECT   28   29
CONECT   29   30   33  110
CONECT   30   31   31   32
CONECT   32  111
CONECT   33   34   35  112
CONECT   34  113
CONECT   35   36   37  114
CONECT   36  115
CONECT   37   38  116
CONECT   38   39
CONECT   39   40   49  117
CONECT   40   41
CONECT   41   42   45  118
CONECT   42   43   43   44
CONECT   44  119
CONECT   45   46   47  120
CONECT   46  121
CONECT   47   48   49  122
CONECT   48  123
CONECT   49   50  124
CONECT   50   51
CONECT   51   52   60  125
CONECT   52   53
CONECT   53   54   56  126
CONECT   54   55  127  128
CONECT   55  129
CONECT   56   57   58  130
CONECT   57  131
CONECT   58   59   60  132
CONECT   59  133
CONECT   60   61  134
CONECT   61  135
CONECT   62   63   64   66
CONECT   63  136  137  138
CONECT   64   65  139  140
CONECT   65  141
CONECT   66   67  142
CONECT   67   68  143  144
CONECT   68   69  145  146
CONECT   69   70   71
CONECT   70  147  148  149
CONECT   71   72   73
CONECT   72  150  151  152
CONECT   73   74  153  154
CONECT   74   75  155  156
CONECT   75   76
CONECT   76  157  158  159
END
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SMILES for HMDB0034543 (AzII)

CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
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INCHI for HMDB0034543 (AzII)

InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-[(6-Carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylateHMDB
Chemical FormulaC54H82O23
Average Molecular Weight1099.2151
Monoisotopic Molecular Weight1098.52468893
IUPAC Name5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid
Traditional Name5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid
CAS Registry Number244776-45-2
SMILES
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
InChI Identifier
InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69)
InChI KeyXIOUCIKZATWNIJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP2.07ALOGPS
logP0.89ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area367.81 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity263.19 m³·mol⁻¹ChemAxon
Polarizability116.43 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-337.49930932474
DeepCCS[M+Na]+311.39930932474
AllCCS[M+H]+333.932859911
AllCCS[M+H-H2O]+334.232859911
AllCCS[M+NH4]+333.632859911
AllCCS[M+Na]+333.532859911
AllCCS[M-H]-264.532859911
AllCCS[M+Na-2H]-270.632859911
AllCCS[M+HCOO]-277.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.52 minutes32390414
Predicted by Siyang on May 30, 202217.7432 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.9 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid148.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4037.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid139.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid223.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid632.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid850.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)508.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1240.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid766.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2229.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid527.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid548.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate248.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA277.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water13.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 10V, Positive-QTOFsplash10-02u9-7100271709-79f7704581493bc1db632015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 20V, Positive-QTOFsplash10-0673-1500593626-89556a5ec1cd71c126d72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 40V, Positive-QTOFsplash10-0550-2701592422-c70e33d69f2d03ab302f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 10V, Negative-QTOFsplash10-056r-9301030204-3a0637d288d6cdc4dcc52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 20V, Negative-QTOFsplash10-056r-5903050300-3e40cd43af692887be0f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 40V, Negative-QTOFsplash10-057i-3902120110-d92979d4ee830a5362d42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 10V, Negative-QTOFsplash10-002b-9000000004-2aa070df5c9a4f5017af2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 20V, Negative-QTOFsplash10-0kmi-9100000007-94f19cbadc88c29e970c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 40V, Negative-QTOFsplash10-0596-9200000003-6a46d68776e2a3c592ae2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 10V, Positive-QTOFsplash10-0002-9300010004-f86c35d60ff31e4835ed2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 20V, Positive-QTOFsplash10-007k-9201400021-2d0f5601ad655e1a2b932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzII 40V, Positive-QTOFsplash10-0002-9300001022-e3ed9de7f5a2d7d50d172021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013047
KNApSAcK IDC00055476
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751576
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1843891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.