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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:15 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031756

Secondary Accession Numbers

HMDB31756

Metabolite Identification

Common Name

Veranisatin C

Description

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

Structure

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


  Mrv0541 05061306072D          

 26 29  0  0  0  0            999 V2000
   -0.2848    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -2.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -2.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -0.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  5  1  0  0  0  0
 25 11  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
M  END

HMDB0031756
     RDKit          3D
Veranisatin C
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.2882   -0.2071    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    0.0953   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.0973    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.1838    1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.4096   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.6835   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    1.6032    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    1.4013    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.6090    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.2803    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.4069    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.8993    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -1.6483   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.9965   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.7975    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -1.0795    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.8250   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -2.0765    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -2.8065   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.5944   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.3066   -2.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.1394   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    1.7496   -1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    2.1564   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.6668   -2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    2.5599   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    0.7696    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -0.5671   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.9423    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.0049   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.1331    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.3480    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8151    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.1109    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.2495    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.4146    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.4140    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -1.5355    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.5584   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.6127    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.9384   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.8606    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.5034    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.9765    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    0.3091   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    2.7104   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 17  5  1  0
 26  7  1  0
 15  9  1  0
 20 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 22 45  1  0
 23 46  1  0
M  END


  Mrv0541 05061306072D          

 26 29  0  0  0  0            999 V2000
   -0.2848    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -2.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -2.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -0.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  5  1  0  0  0  0
 25 11  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031756

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C11COC1=O)C(O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3

> <INCHI_KEY>
JTVRXANWSWLMEV-UHFFFAOYSA-N

> <FORMULA>
C16H20O10

> <MOLECULAR_WEIGHT>
372.324

> <EXACT_MASS>
372.10564686

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.28310119642326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4',5',7',11'-tetrahydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.4865285639999994

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.079368356184668

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.703530124423859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.270232891456768

> <JCHEM_POLAR_SURFACE_AREA>
159.81999999999996

> <JCHEM_REFRACTIVITY>
78.1676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4',5',7',11'-tetrahydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031756
     RDKit          3D
Veranisatin C
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.2882   -0.2071    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    0.0953   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.0973    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.1838    1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.4096   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.6835   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    1.6032    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    1.4013    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.6090    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.2803    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.4069    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.8993    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -1.6483   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.9965   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.7975    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -1.0795    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.8250   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -2.0765    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -2.8065   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.5944   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.3066   -2.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.1394   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    1.7496   -1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    2.1564   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.6668   -2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    2.5599   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    0.7696    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -0.5671   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.9423    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.0049   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.1331    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.3480    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8151    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.1109    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.2495    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.4146    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.4140    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -1.5355    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.5584   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.6127    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.9384   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.8606    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.5034    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.9765    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    0.3091   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    2.7104   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 17  5  1  0
 26  7  1  0
 15  9  1  0
 20 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 22 45  1  0
 23 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      -0.532   3.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.626  -5.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.181   3.318   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.009  -0.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.576   0.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.829   2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.304   2.271   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.051  -1.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.653   0.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.443  -0.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.553  -1.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.359  -3.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.998   0.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.481  -0.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644  -1.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.634   0.884   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.811   2.553   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.495   2.084   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.974  -0.667   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.811  -2.991   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.520  -4.318   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.687  -2.809   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.164   1.186   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.912  -3.823   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.649  -0.496   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.541  -1.895   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   24                                                            
CONECT    3    6    7                                                       
CONECT    4    8   13                                                       
CONECT    5   14   25                                                       
CONECT    6    1    3   13                                                  
CONECT    7    3   16   17                                                  
CONECT    8    4   15   26                                                  
CONECT    9   10   13   18                                                  
CONECT   10    9   19   26                                                  
CONECT   11   14   20   25                                                  
CONECT   12   15   21   24                                                  
CONECT   13    4    6    9   16                                             
CONECT   14    5   11   15   16                                             
CONECT   15    8   12   14   22                                             
CONECT   16    7   13   14   23                                             
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24    2   12                                                       
CONECT   25    5   11                                                       
CONECT   26    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0031756
HETATM    1  C1  UNL     1       5.288  -0.207   0.482  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.071   0.095  -0.179  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.843   0.097   0.460  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.820  -0.184   1.683  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.549   0.410  -0.202  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.889   0.683  -1.553  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.985   1.603   0.452  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.290   1.401   1.213  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.207   0.609   0.330  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.541   0.280   1.004  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.499   1.407   1.008  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.969  -0.899   0.148  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.663  -1.648  -0.161  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.564  -1.997  -1.483  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.594  -0.797   0.377  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.466  -1.079   1.758  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.727  -0.825  -0.229  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.494  -2.076   0.230  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.003  -2.807  -0.877  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.783  -1.594  -1.523  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.679  -1.307  -2.742  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.360   1.139  -1.041  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.617   1.750  -1.262  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.349   2.156  -1.418  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.434   2.667  -2.568  1.00  0.00           O  
HETATM   26  O10 UNL     1       0.670   2.560  -0.565  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.702   0.770   0.837  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.989  -0.567  -0.323  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.173  -0.942   1.289  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.534   0.005  -1.895  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.691   2.133   1.134  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.772   2.348   1.450  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.150   0.815   2.153  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.304  -0.111   2.005  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.302   1.249   0.277  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.022   2.415   0.940  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.011   1.414   2.015  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.714  -1.535   0.621  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.345  -0.558  -0.851  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.745  -2.613   0.422  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.819  -2.938  -1.682  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.014  -1.861   2.019  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.144  -2.503   1.174  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.584  -1.977   0.204  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.318   0.309  -1.774  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.549   2.710  -1.394  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   17
CONECT    6   30
CONECT    7    8   26   31
CONECT    8    9   32   33
CONECT    9   10   15   22
CONECT   10   11   12   34
CONECT   11   35   36   37
CONECT   12   13   38   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   20
CONECT   18   19   43   44
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   25   26
END

HMDB0031756
     RDKit          3D
Veranisatin C
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.2882   -0.2071    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    0.0953   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.0973    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.1838    1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.4096   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.6835   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    1.6032    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    1.4013    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.6090    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.2803    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.4069    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.8993    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -1.6483   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.9965   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -0.7975    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -1.0795    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.8250   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -2.0765    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -2.8065   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.5944   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.3066   -2.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.1394   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    1.7496   -1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    2.1564   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.6668   -2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    2.5599   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    0.7696    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -0.5671   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.9423    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.0049   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.1331    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.3480    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8151    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.1109    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.2495    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.4146    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.4140    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -1.5355    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.5584   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.6127    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -2.9384   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.8606    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.5034    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.9765    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    0.3091   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    2.7104   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 17  5  1  0
 26  7  1  0
 15  9  1  0
 20 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 22 45  1  0
 23 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 4',5',7',11'-tetrahydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylic acid	Generator
Veranisatin C	MeSH

Chemical Formula

C₁₆H₂₀O₁₀

Average Molecular Weight

372.324

Monoisotopic Molecular Weight

372.10564686

IUPAC Name

methyl 4',5',7',11'-tetrahydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate

Traditional Name

methyl 4',5',7',11'-tetrahydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate

CAS Registry Number

182876-51-3

SMILES

COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C11COC1=O)C(O)C(=O)O2

InChI Identifier

InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3

InChI Key

JTVRXANWSWLMEV-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Extracellular (HMDB: HMDB0031756)
Cell membrane (HMDB: HMDB0031756)

Cellular substructure

Extracellular (HMDB: HMDB0031756)
Cytoplasm (HMDB: HMDB0031756)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031756)

Source

Endogenous

Endogenous (HMDB: HMDB0031756)

Plant

Plant (HMDB: HMDB0031756)

Animal

Animal (HMDB: HMDB0031756)

Exogenous

Food

Food (HMDB: HMDB0031756)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031756)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031756)

Cellular process

Cell signaling (HMDB: HMDB0031756)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031756)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031756)

Nutrient

Nutrient (HMDB: HMDB0031756)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 229.5 °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	44.3 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.5	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.17 m³·mol⁻¹	ChemAxon
Polarizability	33.28 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]+	185.104	31661259
DarkChem	[M-H]-	176.69	31661259
DeepCCS	[M-2H]-	219.696	30932474
DeepCCS	[M+Na]+	194.925	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Veranisatin C	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C11COC1=O)C(O)C(=O)O2	4140.9	Standard polar	33892256
Veranisatin C	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C11COC1=O)C(O)C(=O)O2	2382.9	Standard non polar	33892256
Veranisatin C	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C11COC1=O)C(O)C(=O)O2	2944.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Veranisatin C,1TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O)C3(O)C13COC3=O)C(O)C(=O)O2	2855.6	Semi standard non polar	33892256
Veranisatin C,1TMS,isomer #2	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O)C13COC3=O)C(O)C(=O)O2	2782.2	Semi standard non polar	33892256
Veranisatin C,1TMS,isomer #3	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C)C13COC3=O)C(O)C(=O)O2	2778.1	Semi standard non polar	33892256
Veranisatin C,1TMS,isomer #4	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2800.6	Semi standard non polar	33892256
Veranisatin C,2TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O)C13COC3=O)C(O)C(=O)O2	2778.9	Semi standard non polar	33892256
Veranisatin C,2TMS,isomer #2	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C)C13COC3=O)C(O)C(=O)O2	2789.7	Semi standard non polar	33892256
Veranisatin C,2TMS,isomer #3	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O)C3(O)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2797.2	Semi standard non polar	33892256
Veranisatin C,2TMS,isomer #4	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C13COC3=O)C(O)C(=O)O2	2734.5	Semi standard non polar	33892256
Veranisatin C,2TMS,isomer #5	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2745.6	Semi standard non polar	33892256
Veranisatin C,2TMS,isomer #6	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2763.0	Semi standard non polar	33892256
Veranisatin C,3TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C13COC3=O)C(O)C(=O)O2	2731.2	Semi standard non polar	33892256
Veranisatin C,3TMS,isomer #2	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2739.8	Semi standard non polar	33892256
Veranisatin C,3TMS,isomer #3	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2761.5	Semi standard non polar	33892256
Veranisatin C,3TMS,isomer #4	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2716.9	Semi standard non polar	33892256
Veranisatin C,4TMS,isomer #1	COC(=O)C1(O[Si](C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C)C3(O[Si](C)(C)C)C13COC3=O)C(O[Si](C)(C)C)C(=O)O2	2714.5	Semi standard non polar	33892256
Veranisatin C,1TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O)C3(O)C13COC3=O)C(O)C(=O)O2	3122.5	Semi standard non polar	33892256
Veranisatin C,1TBDMS,isomer #2	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C13COC3=O)C(O)C(=O)O2	3036.3	Semi standard non polar	33892256
Veranisatin C,1TBDMS,isomer #3	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O)C(=O)O2	3024.7	Semi standard non polar	33892256
Veranisatin C,1TBDMS,isomer #4	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3042.7	Semi standard non polar	33892256
Veranisatin C,2TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C13COC3=O)C(O)C(=O)O2	3274.0	Semi standard non polar	33892256
Veranisatin C,2TBDMS,isomer #2	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O)C(=O)O2	3268.0	Semi standard non polar	33892256
Veranisatin C,2TBDMS,isomer #3	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O)C3(O)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3273.7	Semi standard non polar	33892256
Veranisatin C,2TBDMS,isomer #4	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O)C(=O)O2	3217.2	Semi standard non polar	33892256
Veranisatin C,2TBDMS,isomer #5	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3242.5	Semi standard non polar	33892256
Veranisatin C,2TBDMS,isomer #6	COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3220.8	Semi standard non polar	33892256
Veranisatin C,3TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O)C(=O)O2	3448.1	Semi standard non polar	33892256
Veranisatin C,3TBDMS,isomer #2	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3465.4	Semi standard non polar	33892256
Veranisatin C,3TBDMS,isomer #3	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3461.4	Semi standard non polar	33892256
Veranisatin C,3TBDMS,isomer #4	COC(=O)C1(O)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3422.1	Semi standard non polar	33892256
Veranisatin C,4TBDMS,isomer #1	COC(=O)C1(O[Si](C)(C)C(C)(C)C)C2CC3(C(C)CC(O[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C13COC3=O)C(O[Si](C)(C)C(C)(C)C)C(=O)O2	3620.0	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-4319000000-abc6f61befadd4278005	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veranisatin C GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2010029000-45a542bb93b8880e740c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Veranisatin C 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 C 10V, Positive-QTOF	splash10-05i0-0009000000-bc4612c293edf608cba3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 20V, Positive-QTOF	splash10-0abc-0019000000-7684386e0dce25ea8469	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 40V, Positive-QTOF	splash10-00r2-1192000000-f017105b49c9516fbaca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 10V, Negative-QTOF	splash10-004i-0019000000-06ebd6a40c197146be94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 20V, Negative-QTOF	splash10-00b9-0019000000-daf94b2363aea17042f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 40V, Negative-QTOF	splash10-0pvu-4091000000-765be65d08d644546d6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 10V, Negative-QTOF	splash10-00di-0009000000-924f44af63eba7ce1798	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 20V, Negative-QTOF	splash10-0002-0091000000-52424c24815291b4d810	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 40V, Negative-QTOF	splash10-03dj-3292000000-18d7176b2e8444ede1cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 10V, Positive-QTOF	splash10-00di-0009000000-1b68dc4328dcad4f3d47	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 20V, Positive-QTOF	splash10-0kmr-4079000000-38d75cf56c12da9d8211	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Veranisatin C 40V, Positive-QTOF	splash10-00xu-5059000000-7273343d3a8d8d9948a3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008427

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85216671

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 C (HMDB0031756)

MOL for HMDB0031756 (Veranisatin C)

3D MOL for HMDB0031756 (Veranisatin C)

3D SDF for HMDB0031756 (Veranisatin C)

3D-SDF for HMDB0031756 (Veranisatin C)

PDB for HMDB0031756 (Veranisatin C)

3D PDB for HMDB0031756 (Veranisatin C)

SMILES for HMDB0031756 (Veranisatin C)

INCHI for HMDB0031756 (Veranisatin C)

Structure for HMDB0031756 (Veranisatin C)

3D Structure for HMDB0031756 (Veranisatin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra