Hmdb loader

Showing metabocard for AzI (HMDB0031775)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:23 UTC
Update Date2022-03-07 02:53:06 UTC
HMDB IDHMDB0031775
Secondary Accession Numbers
  • HMDB31775
Metabolite Identification
Common NameAzI
DescriptionAzI belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on AzI.
Structure
Data?1563862169
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031775 (AzI)


  Mrv0541 05061306072D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0031775 (AzI)

HMDB0031775
     RDKit          3D
AzI
140147  0  0  0  0  0  0  0  0999 V2000
   11.9304   -1.0026   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2137   -1.6728   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229   -2.2635   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3163   -2.2573   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -2.9052    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -3.8884    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8589   -2.4205    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.6502   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4577    1.4109   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1598   -2.2775    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -0.9609    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -0.7413    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.2520    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -1.6993    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -1.7247   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215   -1.7652   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3346   -0.1645   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9476   -0.7560   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8172   -1.4381   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9197   -1.8227    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -3.3528    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311   -0.5492   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.0414   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1083    3.1232   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2403    1.7711    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5204   -0.3262   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9844    0.0841    3.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031775 (AzI)


  Mrv0541 05061306072D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0031775

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60)

> <INCHI_KEY>
XLEIKFRILRTCIS-UHFFFAOYSA-N

> <FORMULA>
C48H74O18

> <MOLECULAR_WEIGHT>
939.0904

> <EXACT_MASS>
938.487515564

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.70465272999174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.2160707369999981

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.962373840654227

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.390302847877288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083769434366

> <JCHEM_POLAR_SURFACE_AREA>
291.81999999999994

> <JCHEM_REFRACTIVITY>
232.75930000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031775 (AzI)

HMDB0031775
     RDKit          3D
AzI
140147  0  0  0  0  0  0  0  0999 V2000
   11.9304   -1.0026   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2137   -1.6728   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229   -2.2635   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3163   -2.2573   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -2.9052    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -3.8884    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8589   -2.4205    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -1.6502   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -1.8949   -0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -0.8002   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.2362   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.2015   -1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    2.2043   -1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.3910   -2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.4109   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    0.0764    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.0513    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.0407    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    0.7178    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.1721    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.5696    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    2.0801    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -0.0049    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -0.3099    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    0.7826    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    0.5987    0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335    1.4029    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716    2.4249    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    3.3946    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    4.3552    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4221    3.6674    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    2.9715    2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    3.7310    3.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.4980    2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782    1.0978    3.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    0.6697    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977    0.6277    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296   -0.5296    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0697   -0.2081   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4789   -1.2674   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2586   -0.9595   -3.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9237    0.1653   -3.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9070   -1.6692   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1415   -2.9006   -2.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1184   -1.7986   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5013   -1.7791    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4616   -0.7184    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1781    0.4857    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    0.7768   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.3759   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.9716   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    1.9160   -1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    0.4556   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -0.7053   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.1357   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -1.1238    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -2.3628    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -1.2797    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -1.7901    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -2.1954    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -2.2775    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -0.9609    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -0.7413    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.2520    2.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -1.6993    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -1.7247   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215   -1.7652   -3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3346   -0.1645   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9476   -0.7560   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8172   -1.4381   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9197   -1.8227    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -3.3528    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311   -0.5492   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    0.0414   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -0.2212   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -0.8821   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881    1.7241   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    2.5195   -2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    3.1232   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.7516   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    1.1890   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    2.4430   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.7711    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    2.1476   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.3262   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.9817    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    0.0841    3.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.6906    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.8826    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031775 (AzI)

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      -7.640   1.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.640  -0.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.306  -0.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.975  -0.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.975   1.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.306   2.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.641  -0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.309  -0.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.309   1.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.641   2.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.980   2.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.980   3.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.309   4.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.641   3.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.348   1.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.674   2.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.674   3.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.348   4.449   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.998   4.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.998   5.979   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.674   6.740   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.348   5.979   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.446   8.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.903   8.076   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.332   3.679   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.011   2.915   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.011   1.372   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.553   2.915   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.980   0.609   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.309   2.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.975   2.925   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.974  -0.929   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.535  -2.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.077  -2.267   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.993  -2.267   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.666   4.449   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.666   5.989   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.000   6.759   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.333   5.989   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.333   4.449   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.999   3.679   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.000   8.299   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.667   6.758   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.667   3.678   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.307   1.382   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.641   2.152   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.975   1.383   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.975  -0.157   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.642  -0.928   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.308  -0.158   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.640   3.692   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.306   4.462   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.642  -2.468   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -14.309  -0.927   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -14.308   2.153   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.976  -3.237   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.309  -2.467   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -15.643  -3.237   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -15.644  -4.777   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -14.310  -5.547   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.977  -4.777   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -16.977  -2.466   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -16.976  -0.926   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -11.643  -5.548   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.311  -7.087   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.978  -5.546   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   26                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   18   21                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   36                                                       
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32    2   50                                                       
CONECT   33    3   35                                                       
CONECT   34    3                                                            
CONECT   35   33                                                            
CONECT   36   25   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   44                                                  
CONECT   41   36   40                                                       
CONECT   42   38                                                            
CONECT   43   39                                                            
CONECT   44   40                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   32   45   49                                                  
CONECT   51   46   52                                                       
CONECT   52   51                                                            
CONECT   53   49   56                                                       
CONECT   54   48                                                            
CONECT   55   47                                                            
CONECT   56   53   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   56   60   64                                                  
CONECT   62   58   63                                                       
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   59                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0031775 (AzI)

COMPND    HMDB0031775
HETATM    1  C1  UNL     1      11.930  -1.003  -2.978  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.214  -1.673  -1.847  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.923  -2.263  -0.887  1.00  0.00           C  
HETATM    4  O1  UNL     1      13.316  -2.257  -0.930  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.191  -2.905   0.192  1.00  0.00           C  
HETATM    6  O2  UNL     1      11.757  -3.888   0.758  1.00  0.00           O  
HETATM    7  C5  UNL     1       9.859  -2.420   0.589  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.183  -1.650  -0.473  1.00  0.00           C  
HETATM    9  O3  UNL     1       7.817  -1.895  -0.642  1.00  0.00           O  
HETATM   10  C7  UNL     1       7.025  -0.800  -0.459  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.547  -0.236  -1.822  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.120   1.201  -1.640  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.200   2.204  -1.891  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.974   1.391  -2.653  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.458   1.411  -0.263  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.872   0.076   0.092  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.674   0.051   0.896  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.157   1.041   1.605  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.868   0.718   2.337  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.023   0.172   1.204  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.407   0.570   1.155  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.322   2.080   1.487  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.317  -0.005   2.152  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.720  -0.310   1.639  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.136   0.783   0.665  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.461   0.599   0.329  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.333   1.403   0.961  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.972   2.425   0.327  1.00  0.00           O  
HETATM   29  C24 UNL     1      -6.244   3.395   1.287  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.267   4.355   0.657  1.00  0.00           C  
HETATM   31  O6  UNL     1      -8.422   3.667   0.314  1.00  0.00           O  
HETATM   32  C26 UNL     1      -6.672   2.971   2.625  1.00  0.00           C  
HETATM   33  O7  UNL     1      -6.003   3.731   3.586  1.00  0.00           O  
HETATM   34  C27 UNL     1      -6.617   1.498   2.966  1.00  0.00           C  
HETATM   35  O8  UNL     1      -7.678   1.098   3.765  1.00  0.00           O  
HETATM   36  C28 UNL     1      -6.476   0.670   1.702  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.598   0.628   0.964  1.00  0.00           O  
HETATM   38  C29 UNL     1      -8.030  -0.530   0.363  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.070  -0.208  -1.024  1.00  0.00           O  
HETATM   40  C30 UNL     1      -8.479  -1.267  -1.799  1.00  0.00           C  
HETATM   41  C31 UNL     1      -8.259  -0.959  -3.240  1.00  0.00           C  
HETATM   42  O11 UNL     1      -8.924   0.165  -3.702  1.00  0.00           O  
HETATM   43  C32 UNL     1      -9.907  -1.669  -1.505  1.00  0.00           C  
HETATM   44  O12 UNL     1     -10.142  -2.901  -2.108  1.00  0.00           O  
HETATM   45  C33 UNL     1     -10.118  -1.799  -0.011  1.00  0.00           C  
HETATM   46  O13 UNL     1     -11.501  -1.779   0.213  1.00  0.00           O  
HETATM   47  C34 UNL     1      -9.462  -0.718   0.793  1.00  0.00           C  
HETATM   48  O14 UNL     1     -10.178   0.486   0.696  1.00  0.00           O  
HETATM   49  C35 UNL     1      -2.293   0.777  -0.547  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.838  -0.376  -1.445  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.509   1.972  -1.454  1.00  0.00           C  
HETATM   52  O15 UNL     1      -3.870   1.916  -1.840  1.00  0.00           O  
HETATM   53  C38 UNL     1      -0.837   0.456  -0.295  1.00  0.00           C  
HETATM   54  C39 UNL     1      -0.294  -0.705  -1.041  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.119  -1.136  -0.769  1.00  0.00           C  
HETATM   56  C41 UNL     1       1.481  -1.124   0.712  1.00  0.00           C  
HETATM   57  C42 UNL     1       0.784  -2.363   1.239  1.00  0.00           C  
HETATM   58  C43 UNL     1       2.940  -1.280   0.980  1.00  0.00           C  
HETATM   59  C44 UNL     1       3.253  -1.790   2.371  1.00  0.00           C  
HETATM   60  C45 UNL     1       3.692  -2.195   0.051  1.00  0.00           C  
HETATM   61  C46 UNL     1       5.160  -2.278   0.328  1.00  0.00           C  
HETATM   62  C47 UNL     1       5.869  -0.961   0.504  1.00  0.00           C  
HETATM   63  C48 UNL     1       6.439  -0.741   1.852  1.00  0.00           C  
HETATM   64  O16 UNL     1       6.211   0.252   2.580  1.00  0.00           O  
HETATM   65  O17 UNL     1       7.295  -1.699   2.367  1.00  0.00           O  
HETATM   66  O18 UNL     1       9.854  -1.725  -1.724  1.00  0.00           O  
HETATM   67  H1  UNL     1      12.022  -1.765  -3.784  1.00  0.00           H  
HETATM   68  H2  UNL     1      11.335  -0.165  -3.388  1.00  0.00           H  
HETATM   69  H3  UNL     1      12.948  -0.756  -2.673  1.00  0.00           H  
HETATM   70  H4  UNL     1      13.817  -1.438  -0.600  1.00  0.00           H  
HETATM   71  H5  UNL     1       9.920  -1.823   1.547  1.00  0.00           H  
HETATM   72  H6  UNL     1       9.254  -3.353   0.813  1.00  0.00           H  
HETATM   73  H7  UNL     1       9.231  -0.549  -0.201  1.00  0.00           H  
HETATM   74  H8  UNL     1       7.668   0.041  -0.112  1.00  0.00           H  
HETATM   75  H9  UNL     1       7.479  -0.221  -2.443  1.00  0.00           H  
HETATM   76  H10 UNL     1       5.854  -0.882  -2.337  1.00  0.00           H  
HETATM   77  H11 UNL     1       8.188   1.724  -1.789  1.00  0.00           H  
HETATM   78  H12 UNL     1       7.103   2.520  -2.967  1.00  0.00           H  
HETATM   79  H13 UNL     1       7.108   3.123  -1.274  1.00  0.00           H  
HETATM   80  H14 UNL     1       5.143   0.752  -3.547  1.00  0.00           H  
HETATM   81  H15 UNL     1       3.989   1.189  -2.193  1.00  0.00           H  
HETATM   82  H16 UNL     1       4.926   2.443  -3.002  1.00  0.00           H  
HETATM   83  H17 UNL     1       6.240   1.771   0.401  1.00  0.00           H  
HETATM   84  H18 UNL     1       4.641   2.148  -0.343  1.00  0.00           H  
HETATM   85  H19 UNL     1       4.520  -0.326  -0.944  1.00  0.00           H  
HETATM   86  H20 UNL     1       3.626   1.982   1.645  1.00  0.00           H  
HETATM   87  H21 UNL     1       1.984   0.084   3.194  1.00  0.00           H  
HETATM   88  H22 UNL     1       1.468   1.691   2.740  1.00  0.00           H  
HETATM   89  H23 UNL     1       1.380   0.883   0.325  1.00  0.00           H  
HETATM   90  H24 UNL     1      -0.468   2.288   2.542  1.00  0.00           H  
HETATM   91  H25 UNL     1       0.673   2.509   1.188  1.00  0.00           H  
HETATM   92  H26 UNL     1      -1.025   2.684   0.898  1.00  0.00           H  
HETATM   93  H27 UNL     1      -0.967  -0.920   2.655  1.00  0.00           H  
HETATM   94  H28 UNL     1      -1.499   0.685   3.035  1.00  0.00           H  
HETATM   95  H29 UNL     1      -3.390  -0.349   2.505  1.00  0.00           H  
HETATM   96  H30 UNL     1      -2.730  -1.287   1.140  1.00  0.00           H  
HETATM   97  H31 UNL     1      -2.988   1.700   1.268  1.00  0.00           H  
HETATM   98  H32 UNL     1      -4.716   1.912   1.766  1.00  0.00           H  
HETATM   99  H33 UNL     1      -5.301   4.020   1.346  1.00  0.00           H  
HETATM  100  H34 UNL     1      -6.825   4.939  -0.169  1.00  0.00           H  
HETATM  101  H35 UNL     1      -7.538   5.072   1.460  1.00  0.00           H  
HETATM  102  H36 UNL     1      -9.182   4.287   0.176  1.00  0.00           H  
HETATM  103  H37 UNL     1      -7.762   3.265   2.759  1.00  0.00           H  
HETATM  104  H38 UNL     1      -6.554   3.711   4.409  1.00  0.00           H  
HETATM  105  H39 UNL     1      -5.702   1.338   3.558  1.00  0.00           H  
HETATM  106  H40 UNL     1      -8.174   1.906   4.098  1.00  0.00           H  
HETATM  107  H41 UNL     1      -6.067  -0.321   1.852  1.00  0.00           H  
HETATM  108  H42 UNL     1      -7.479  -1.435   0.539  1.00  0.00           H  
HETATM  109  H43 UNL     1      -7.834  -2.129  -1.538  1.00  0.00           H  
HETATM  110  H44 UNL     1      -8.504  -1.825  -3.901  1.00  0.00           H  
HETATM  111  H45 UNL     1      -7.171  -0.785  -3.388  1.00  0.00           H  
HETATM  112  H46 UNL     1      -8.458   0.623  -4.450  1.00  0.00           H  
HETATM  113  H47 UNL     1     -10.638  -0.947  -1.892  1.00  0.00           H  
HETATM  114  H48 UNL     1     -11.142  -3.045  -2.147  1.00  0.00           H  
HETATM  115  H49 UNL     1      -9.744  -2.792   0.294  1.00  0.00           H  
HETATM  116  H50 UNL     1     -11.992  -1.765  -0.627  1.00  0.00           H  
HETATM  117  H51 UNL     1      -9.469  -1.080   1.855  1.00  0.00           H  
HETATM  118  H52 UNL     1     -10.665   0.412  -0.187  1.00  0.00           H  
HETATM  119  H53 UNL     1      -3.931  -0.141  -1.670  1.00  0.00           H  
HETATM  120  H54 UNL     1      -2.887  -1.323  -0.912  1.00  0.00           H  
HETATM  121  H55 UNL     1      -2.374  -0.370  -2.437  1.00  0.00           H  
HETATM  122  H56 UNL     1      -1.951   1.820  -2.396  1.00  0.00           H  
HETATM  123  H57 UNL     1      -2.384   2.941  -0.999  1.00  0.00           H  
HETATM  124  H58 UNL     1      -4.194   2.805  -2.149  1.00  0.00           H  
HETATM  125  H59 UNL     1      -0.314   1.351  -0.785  1.00  0.00           H  
HETATM  126  H60 UNL     1      -0.913  -1.613  -0.855  1.00  0.00           H  
HETATM  127  H61 UNL     1      -0.423  -0.546  -2.166  1.00  0.00           H  
HETATM  128  H62 UNL     1       1.779  -0.492  -1.381  1.00  0.00           H  
HETATM  129  H63 UNL     1       1.234  -2.159  -1.171  1.00  0.00           H  
HETATM  130  H64 UNL     1       0.697  -2.471   2.303  1.00  0.00           H  
HETATM  131  H65 UNL     1      -0.249  -2.469   0.837  1.00  0.00           H  
HETATM  132  H66 UNL     1       1.310  -3.221   0.712  1.00  0.00           H  
HETATM  133  H67 UNL     1       3.909  -2.711   2.274  1.00  0.00           H  
HETATM  134  H68 UNL     1       2.421  -2.182   2.946  1.00  0.00           H  
HETATM  135  H69 UNL     1       3.911  -1.106   2.965  1.00  0.00           H  
HETATM  136  H70 UNL     1       3.297  -3.229   0.313  1.00  0.00           H  
HETATM  137  H71 UNL     1       3.531  -2.066  -1.008  1.00  0.00           H  
HETATM  138  H72 UNL     1       5.625  -2.748  -0.596  1.00  0.00           H  
HETATM  139  H73 UNL     1       5.467  -2.975   1.128  1.00  0.00           H  
HETATM  140  H74 UNL     1       8.054  -1.487   3.002  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    3   66
CONECT    3    4    5
CONECT    4   70
CONECT    5    6    6    7
CONECT    7    8   71   72
CONECT    8    9   66   73
CONECT    9   10
CONECT   10   11   62   74
CONECT   11   12   75   76
CONECT   12   13   14   15
CONECT   13   77   78   79
CONECT   14   80   81   82
CONECT   15   16   83   84
CONECT   16   17   62   85
CONECT   17   18   18   58
CONECT   18   19   86
CONECT   19   20   87   88
CONECT   20   21   56   89
CONECT   21   22   23   53
CONECT   22   90   91   92
CONECT   23   24   93   94
CONECT   24   25   95   96
CONECT   25   26   49   97
CONECT   26   27
CONECT   27   28   36   98
CONECT   28   29
CONECT   29   30   32   99
CONECT   30   31  100  101
CONECT   31  102
CONECT   32   33   34  103
CONECT   33  104
CONECT   34   35   36  105
CONECT   35  106
CONECT   36   37  107
CONECT   37   38
CONECT   38   39   47  108
CONECT   39   40
CONECT   40   41   43  109
CONECT   41   42  110  111
CONECT   42  112
CONECT   43   44   45  113
CONECT   44  114
CONECT   45   46   47  115
CONECT   46  116
CONECT   47   48  117
CONECT   48  118
CONECT   49   50   51   53
CONECT   50  119  120  121
CONECT   51   52  122  123
CONECT   52  124
CONECT   53   54  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57   58
CONECT   57  130  131  132
CONECT   58   59   60
CONECT   59  133  134  135
CONECT   60   61  136  137
CONECT   61   62  138  139
CONECT   62   63
CONECT   63   64   64   65
CONECT   65  140
END
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SMILES for HMDB0031775 (AzI)

CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C(O)=O)O1
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INCHI for HMDB0031775 (AzI)

InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Az IHMDB
10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateGenerator
Chemical FormulaC48H74O18
Average Molecular Weight939.0904
Monoisotopic Molecular Weight938.487515564
IUPAC Name10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C(O)=O)O1
InChI Identifier
InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60)
InChI KeyXLEIKFRILRTCIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Dihydropyranone
  • Fatty acyl
  • Oxane
  • Vinylogous ester
  • Secondary alcohol
  • Cyclic ketone
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Organooxygen 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 Solubility0.18 g/LALOGPS
logP1.84ALOGPS
logP1.22ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity232.76 m³·mol⁻¹ChemAxon
Polarizability100.7 ųChemAxon
Number of Rings8ChemAxon
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]-324.81130932474
DeepCCS[M+Na]+298.73830932474
AllCCS[M+H]+298.632859911
AllCCS[M+H-H2O]+298.832859911
AllCCS[M+NH4]+298.432859911
AllCCS[M+Na]+298.332859911
AllCCS[M-H]-253.532859911
AllCCS[M+Na-2H]-259.732859911
AllCCS[M+HCOO]-266.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 10V, Positive-QTOFsplash10-05vk-0200144915-9c6e7f3046743f7694022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 20V, Positive-QTOFsplash10-0002-0400658901-ac3590dd86523025ac292016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 40V, Positive-QTOFsplash10-029b-1900748421-1789a8a9c3e52d40faf82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 10V, Negative-QTOFsplash10-07g4-2500023879-8399d002a08c4bbce5a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 20V, Negative-QTOFsplash10-01t9-2900134522-4d4b2a3cf4961a7c238a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 40V, Negative-QTOFsplash10-03fr-5900045000-b32e2ea08e88f984610d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 10V, Negative-QTOFsplash10-000i-1000000179-638399163a86ece839cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 20V, Negative-QTOFsplash10-014i-3100000971-52dae72567bce624d6792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 40V, Negative-QTOFsplash10-052f-9000001480-21579c828a356ae708f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 10V, Positive-QTOFsplash10-007a-0100020309-67aa1d1e5b77715f8d8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 20V, Positive-QTOFsplash10-000j-0200762319-b67233d68c6a47e16a272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AzI 40V, Positive-QTOFsplash10-014m-5400500190-3ce44c3cdfc79a47464f2021-09-24Wishart 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 IDFDB008448
KNApSAcK IDC00000950
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzi
METLIN IDNot Available
PubChem Compound131751192
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.