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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:13:58 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040663

Secondary Accession Numbers

HMDB40663

Metabolite Identification

Common Name

Veranisatin A

Description

Veranisatin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Veranisatin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040663
     RDKit          3D
Veranisatin A
 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8794    1.0720    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.1690    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.0202    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.1437   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    0.5041   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.2138    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.9220    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3716   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    0.0783    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.4309    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -1.4267   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.8972    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.9514   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.3003   -1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -1.1199   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.0262    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -2.7432    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.2605   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -2.7067   -2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.3654   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.9535   -1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    2.5012   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    3.6627   -1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    2.3851   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7973    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    2.0610    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.3212   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.7890   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -0.3216    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.1824   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    1.4663    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.1957    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.9193    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.5503   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.4501    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    0.4036    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.3338    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.8260    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6960   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.9428    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.6332    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.0287   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -2.7245    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.5105    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.8682   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.2699   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 15  4  1  0
 24  6  1  0
 13  8  1  0
 18 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
M  END


  Mrv0541 05061312012D          

 24 27  0  0  0  0            999 V2000
   -0.2893    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    1.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -0.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    0.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  7  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040663

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3

> <INCHI_KEY>
LXPKORXZVZPYLY-UHFFFAOYSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.440810288191265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.3868562649999996

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51071422107081

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915357243731984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4583866959985885

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
76.8457

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040663
     RDKit          3D
Veranisatin A
 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8794    1.0720    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.1690    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.0202    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.1437   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    0.5041   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.2138    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.9220    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3716   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    0.0783    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.4309    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -1.4267   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.8972    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.9514   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.3003   -1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -1.1199   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.0262    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -2.7432    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.2605   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -2.7067   -2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.3654   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.9535   -1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    2.5012   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    3.6627   -1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    2.3851   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7973    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    2.0610    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.3212   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.7890   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -0.3216    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.1824   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    1.4663    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.1957    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.9193    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.5503   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.4501    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    0.4036    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.3338    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.8260    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6960   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.9428    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.6332    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.0287   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -2.7245    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.5105    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.8682   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.2699   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 15  4  1  0
 24  6  1  0
 13  8  1  0
 18 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
M  END

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      -0.540   3.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.618  -5.327   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.173   3.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.296   2.272   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001  -0.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.568   0.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.350  -3.316   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.821   2.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.043  -1.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.662   0.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.451  -0.593   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.545  -1.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.990   0.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.473  -0.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.636  -1.810   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.625   0.886   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.503   2.086   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.982  -0.664   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.528  -3.098   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.461  -2.533   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.155   0.969   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.903  -3.821   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.640  -0.494   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.549  -1.893   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   22                                                            
CONECT    3    4    8                                                       
CONECT    4    3   16                                                       
CONECT    5    9   13                                                       
CONECT    6   14   23                                                       
CONECT    7   15   22                                                       
CONECT    8    1    3   13                                                  
CONECT    9    5   15   24                                                  
CONECT   10   11   13   17                                                  
CONECT   11   10   18   24                                                  
CONECT   12   14   19   23                                                  
CONECT   13    5    8   10   16                                             
CONECT   14    6   12   15   16                                             
CONECT   15    7    9   14   20                                             
CONECT   16    4   13   14   21                                             
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    2    7                                                       
CONECT   23    6   12                                                       
CONECT   24    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0040663
HETATM    1  C1  UNL     1       4.879   1.072   0.394  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.571   1.169   0.004  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.858  -0.020   0.169  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.421   0.144  -0.277  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.486   0.504  -1.644  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.803   1.214   0.548  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.596   0.922   1.014  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.384   0.372  -0.148  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.810   0.078   0.181  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.208   0.431   1.583  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.007  -1.427  -0.003  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.597  -1.897   0.372  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.784  -0.951  -0.512  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.099  -1.300  -1.834  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.641  -1.120  -0.175  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.991  -2.026   0.970  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.929  -2.743   0.160  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.237  -2.261  -0.952  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.203  -2.707  -2.128  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.374   1.365  -1.292  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.651   1.953  -1.466  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.447   2.501  -1.038  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.673   3.663  -1.516  1.00  0.00           O  
HETATM   24  O8  UNL     1       0.708   2.385  -0.277  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.897   0.797   1.477  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.354   2.061   0.247  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.467   0.321  -0.157  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.399  -0.789  -0.445  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.969  -0.322   1.210  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.229   1.182  -1.734  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.399   1.466   1.469  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.550   0.196   1.830  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.006   1.919   1.349  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.546   0.550  -0.502  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.921   1.450   1.880  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.328   0.404   1.627  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.859  -0.334   2.310  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.734  -1.826   0.736  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.238  -1.696  -1.037  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.438  -2.943   0.141  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.494  -1.633   1.450  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.416  -1.029  -2.472  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.222  -2.725   1.306  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.437  -1.511   1.840  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.165   0.868  -2.275  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.775   2.270  -2.385  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   28   29
CONECT    4    5    6   15
CONECT    5   30
CONECT    6    7   24   31
CONECT    7    8   32   33
CONECT    8    9   13   20
CONECT    9   10   11   34
CONECT   10   35   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   18
CONECT   16   17   43   44
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   22   45
CONECT   21   46
CONECT   22   23   23   24
END

HMDB0040663
     RDKit          3D
Veranisatin A
 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8794    1.0720    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.1690    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.0202    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.1437   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    0.5041   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.2138    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    0.9220    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.3716   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    0.0783    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.4309    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -1.4267   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.8972    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.9514   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.3003   -1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -1.1199   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.0262    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -2.7432    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.2605   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -2.7067   -2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.3654   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.9535   -1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    2.5012   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    3.6627   -1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    2.3851   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7973    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    2.0610    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    0.3212   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.7890   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -0.3216    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    1.1824   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    1.4663    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.1957    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.9193    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.5503   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.4501    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    0.4036    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.3338    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.8260    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6960   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.9428    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.6332    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.0287   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -2.7245    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.5105    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.8682   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.2699   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 15  4  1  0
 24  6  1  0
 13  8  1  0
 18 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Veranisatin a	MeSH

Chemical Formula

C₁₆H₂₂O₈

Average Molecular Weight

342.3411

Monoisotopic Molecular Weight

342.13146768

IUPAC Name

5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

Traditional Name

5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

CAS Registry Number

153445-92-2

SMILES

COCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2

InChI Identifier

InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3

InChI Key

LXPKORXZVZPYLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Prezizaane sesquiterpenoid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Beta_propiolactone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Oxetane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040663)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040663)

Source

Endogenous

Endogenous (HMDB: HMDB0040663)

Plant

Plant (HMDB: HMDB0040663)

Animal

Animal (HMDB: HMDB0040663)

Exogenous

Food

Food (HMDB: HMDB0040663)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040663)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040663)

Cellular process

Cell signaling (HMDB: HMDB0040663)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040663)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040663)

Nutrient

Nutrient (HMDB: HMDB0040663)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040663)

Emulsifier (HMDB: HMDB0040663)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	30.6 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-1.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.85 m³·mol⁻¹	ChemAxon
Polarizability	32.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.383	31661259
DarkChem	[M-H]-	171.353	31661259
DeepCCS	[M-2H]-	216.273	30932474
DeepCCS	[M+Na]+	191.5	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	181.0	32859911
AllCCS	[M+Na-2H]-	180.7	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Veranisatin A	COCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2	3559.9	Standard polar	33892256
Veranisatin A	COCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2	2324.0	Standard non polar	33892256
Veranisatin A	COCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2	2761.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Veranisatin A,1TMS,isomer #1	COCC1(O[Si](C)(C)C)C2CC3(C(C)CCC3(O)C13COC3=O)C(O)C(=O)O2	2755.4	Semi standard non polar	33892256
Veranisatin A,1TMS,isomer #2	COCC1(O)C2CC3(C(C)CCC3(O[Si](C)(C)C)C13COC3=O)C(O)C(=O)O2	2749.5	Semi standard non polar	33892256
Veranisatin A,1TMS,isomer #3	COCC1(O)C2CC3(C(C)CCC3(O)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2738.8	Semi standard non polar	33892256
Veranisatin A,2TMS,isomer #1	COCC1(O[Si](C)(C)C)C2CC3(C(C)CCC3(O[Si](C)(C)C)C13COC3=O)C(O)C(=O)O2	2732.2	Semi standard non polar	33892256
Veranisatin A,2TMS,isomer #2	COCC1(O[Si](C)(C)C)C2CC3(C(C)CCC3(O)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2717.4	Semi standard non polar	33892256
Veranisatin A,2TMS,isomer #3	COCC1(O)C2CC3(C(C)CCC3(O[Si](C)(C)C)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2741.7	Semi standard non polar	33892256
Veranisatin A,3TMS,isomer #1	COCC1(O[Si](C)(C)C)C2CC3(C(C)CCC3(O[Si](C)(C)C)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2750.7	Semi standard non polar	33892256
Veranisatin A,1TBDMS,isomer #1	COCC1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CCC3(O)C13COC3=O)C(O)C(=O)O2	3019.6	Semi standard non polar	33892256
Veranisatin A,1TBDMS,isomer #2	COCC1(O)C2CC3(C(C)CCC3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O)C(=O)O2	2989.4	Semi standard non polar	33892256
Veranisatin A,1TBDMS,isomer #3	COCC1(O)C2CC3(C(C)CCC3(O)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	2984.5	Semi standard non polar	33892256
Veranisatin A,2TBDMS,isomer #1	COCC1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CCC3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O)C(=O)O2	3195.7	Semi standard non polar	33892256
Veranisatin A,2TBDMS,isomer #2	COCC1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CCC3(O)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3174.0	Semi standard non polar	33892256
Veranisatin A,2TBDMS,isomer #3	COCC1(O)C2CC3(C(C)CCC3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3190.0	Semi standard non polar	33892256
Veranisatin A,3TBDMS,isomer #1	COCC1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CCC3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3401.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Veranisatin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9554000000-7cd9a35159d66a316e24	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veranisatin A GC-MS (3 TMS) - 70eV, Positive	splash10-0002-5010590000-cb7fe1c72a77b57d3ba8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veranisatin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 10V, Positive-QTOF	splash10-004l-0059000000-4f2363e51e8048b5ae2f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 20V, Positive-QTOF	splash10-056u-3069000000-52596927117a081b6f8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 40V, Positive-QTOF	splash10-1000-6190000000-6f07dc1d7baa84be7d09	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 10V, Negative-QTOF	splash10-0002-0095000000-5bc39dee456cf8c9faab	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 20V, Negative-QTOF	splash10-0005-0096000000-8667399f0f153515f001	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 40V, Negative-QTOF	splash10-01bc-9080000000-30bd669309e375fe4e05	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 10V, Negative-QTOF	splash10-0006-0009000000-d00be0fe1a34bea409d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 20V, Negative-QTOF	splash10-0002-1090000000-da5673976e1585df1876	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 40V, Negative-QTOF	splash10-06dm-9340000000-93c2ed617f9d979cbcaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 10V, Positive-QTOF	splash10-0006-0009000000-6eb291ad9411e35a723d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 20V, Positive-QTOF	splash10-0006-0139000000-e23a21e314541a75acdb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin A 40V, Positive-QTOF	splash10-01vp-7259000000-2a5f2255d7bd7974c748	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020458

KNApSAcK ID

Not Available

Chemspider ID

113409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Veranisatin A (HMDB0040663)

MOL for HMDB0040663 (Veranisatin A)

3D MOL for HMDB0040663 (Veranisatin A)

3D SDF for HMDB0040663 (Veranisatin A)

3D-SDF for HMDB0040663 (Veranisatin A)

PDB for HMDB0040663 (Veranisatin A)

3D PDB for HMDB0040663 (Veranisatin A)

SMILES for HMDB0040663 (Veranisatin A)

INCHI for HMDB0040663 (Veranisatin A)

Structure for HMDB0040663 (Veranisatin A)

3D Structure for HMDB0040663 (Veranisatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra