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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:52 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032105

Secondary Accession Numbers

HMDB32105

Metabolite Identification

Common Name

1,2-Anhydridoniveusin

Description

1,2-Anhydridoniveusin belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 1,2-Anhydridoniveusin 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 05061306222D          

 27 29  0  0  0  0            999 V2000
   -2.9649    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -1.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0032105
     RDKit          3D
1,2-Anhydridoniveusin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.6560   -3.8078   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.9914    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.2166    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -4.3695    2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.9600    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.9552    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -0.9189    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.1678    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    0.1816    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.3814   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    1.3858    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.4158    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.8450    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.6744   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.9834   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.7357   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.4864   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.0717   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.1174   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.3909   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.4841   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.5581   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.8536    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3016   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    1.2550   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.5964    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.1695   -1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.5398   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -4.7964   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.0503    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -1.9168    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.7761    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    0.9625    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -0.2713   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.7243    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.2543    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    2.0365    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    1.9924   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.0811   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.6785   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.0795   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.6644   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.9318   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    2.2463    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    2.6036   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.6791    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.6295   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.9840   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    2.2488   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.2924    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.6705    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 18 26  1  0
 15 27  1  0
 26  2  1  0
 26  6  1  0
 27 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv0541 05061306222D          

 27 29  0  0  0  0            999 V2000
   -2.9649    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -1.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032105

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8+

> <INCHI_KEY>
ZXQIVEHVNKQIIU-PZLJUMJASA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.589217958871444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.033897172000001

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.01835110199909

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.203269423441555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.804544282003584

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
98.26839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032105
     RDKit          3D
1,2-Anhydridoniveusin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.6560   -3.8078   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.9914    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.2166    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -4.3695    2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.9600    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.9552    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -0.9189    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.1678    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    0.1816    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.3814   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    1.3858    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.4158    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.8450    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.6744   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.9834   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.7357   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.4864   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.0717   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.1174   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.3909   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.4841   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.5581   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.8536    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3016   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    1.2550   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.5964    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.1695   -1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.5398   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -4.7964   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.0503    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -1.9168    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.7761    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    0.9625    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -0.2713   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.7243    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.2543    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    2.0365    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    1.9924   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.0811   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.6785   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.0795   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.6644   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.9318   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    2.2463    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    2.6036   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.6791    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.6295   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.9840   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    2.2488   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.2924    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.6705    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 18 26  1  0
 15 27  1  0
 26  2  1  0
 26  6  1  0
 27 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  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      -5.534   1.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.534   0.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.201  -0.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.869   0.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.869   1.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.201   2.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.535  -0.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.204   0.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.204   1.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.535   2.383   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.882   0.504   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.019   0.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.201  -2.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.534  -3.011   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.871  -0.698   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.217  -2.201   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.310  -2.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.931  -0.962   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.080  -3.699   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.440  -0.922   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.132   2.383   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.867   1.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.200   2.157   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.869  -0.158   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.537   1.389   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.871   2.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.197   3.698   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11   15                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    7                                                       
CONECT    5    6   10   11   12                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   21                                                  
CONECT   10    5    9                                                       
CONECT   11    2    5                                                       
CONECT   12    5                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
CONECT   15    2                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18    8   17   20                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21    9   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25   27                                                  
CONECT   24   22                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0032105
HETATM    1  C1  UNL     1      -0.656  -3.808  -0.164  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.653  -2.991   0.838  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.171  -3.217   2.209  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.353  -4.369   2.670  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.363  -1.960   2.743  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.221  -0.955   1.703  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.537  -0.919   1.046  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.227   0.168   0.732  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.706   0.182   0.990  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.394   0.381  -0.230  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.625   1.386   0.125  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.563   2.416   0.105  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.400   1.845   0.790  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.354   1.674  -0.046  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.874   0.983  -1.219  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.298   1.736  -2.432  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.638  -0.486  -1.307  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.329  -1.072  -0.341  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.348  -0.117  -0.114  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.632  -0.391  -0.539  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.918  -1.484  -1.132  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.726   0.558  -0.330  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.501   1.854   0.351  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.951   0.302  -0.734  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.059   1.255  -0.526  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.141  -1.596   0.914  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.272   1.170  -1.207  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.254  -3.540  -1.115  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.075  -4.796  -0.049  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.945  -0.050   2.268  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.963  -1.917   0.804  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.095  -0.776   1.371  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.961   0.963   1.731  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.003  -0.271  -0.865  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.811   2.724   1.007  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.366   2.254   1.793  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.621   2.037   0.229  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.758   1.992  -2.212  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.287   1.081  -3.331  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.838   2.679  -2.605  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.603  -1.080  -1.359  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.216  -0.664  -2.346  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.842  -1.932  -0.872  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.434   2.246   0.816  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.082   2.604  -0.336  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.790   1.679   1.187  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.164  -0.629  -1.233  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.966   0.984  -1.088  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.696   2.249  -0.882  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.299   1.292   0.575  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.747  -1.670   1.617  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   26
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   26   30
CONECT    7    8    8   31
CONECT    8    9   11
CONECT    9   10   32   33
CONECT   10   34
CONECT   11   12   13   27
CONECT   12   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   17   27
CONECT   16   38   39   40
CONECT   17   18   41   42
CONECT   18   19   26   43
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   24   24
CONECT   23   44   45   46
CONECT   24   25   47
CONECT   25   48   49   50
CONECT   26   51
END

HMDB0032105
     RDKit          3D
1,2-Anhydridoniveusin
 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.6560   -3.8078   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.9914    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.2166    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -4.3695    2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.9600    2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.9552    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -0.9189    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.1678    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    0.1816    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.3814   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    1.3858    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.4158    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.8450    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    1.6744   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.9834   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.7357   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.4864   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.0717   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.1174   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.3909   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.4841   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.5581   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.8536    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3016   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    1.2550   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.5964    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.1695   -1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.5398   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -4.7964   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.0503    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -1.9168    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.7761    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    0.9625    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -0.2713   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.7243    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.2543    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    2.0365    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    1.9924   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.0811   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.6785   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.0795   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.6644   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.9318   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    2.2463    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    2.6036   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.6791    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.6295   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.9840   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    2.2488   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.2924    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.6705    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 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
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 18 26  1  0
 15 27  1  0
 26  2  1  0
 26  6  1  0
 27 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Z)-1-Hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₄O₇

Average Molecular Weight

376.4004

Monoisotopic Molecular Weight

376.152203122

IUPAC Name

(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

Traditional Name

(2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

121519-08-2

SMILES

C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8+

InChI Key

ZXQIVEHVNKQIIU-PZLJUMJASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032105)

Biofluid or Excreta

Urine (HMDB: HMDB0032105)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032105)

Source

Endogenous

Endogenous (HMDB: HMDB0032105)

Plant

Plant (HMDB: HMDB0032105)

Animal

Animal (HMDB: HMDB0032105)

Exogenous

Food

Food (HMDB: HMDB0032105)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032105)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032105)

Cellular process

Cell signaling (HMDB: HMDB0032105)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032105)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032105)

Nutrient

Nutrient (HMDB: HMDB0032105)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032105)

Emulsifier (HMDB: HMDB0032105)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	0.92	ALOGPS
logP	2.03	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.27 m³·mol⁻¹	ChemAxon
Polarizability	37.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	190.915	31661259
DarkChem	[M-H]-	184.567	31661259
DeepCCS	[M-2H]-	224.639	30932474
DeepCCS	[M+Na]+	199.852	30932474
AllCCS	[M+H]+	189.9	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Anhydridoniveusin	C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12	3604.2	Standard polar	33892256
1,2-Anhydridoniveusin	C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12	2650.7	Standard non polar	33892256
1,2-Anhydridoniveusin	C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12	2812.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Anhydridoniveusin,1TMS,isomer #1	C=C1C(=O)OC2/C=C(\CO)C3(O[Si](C)(C)C)C=CC(C)(CC(OC(=O)/C(C)=C/C)C12)O3	2776.3	Semi standard non polar	33892256
1,2-Anhydridoniveusin,1TMS,isomer #2	C=C1C(=O)OC2/C=C(\CO[Si](C)(C)C)C3(O)C=CC(C)(CC(OC(=O)/C(C)=C/C)C12)O3	2708.1	Semi standard non polar	33892256
1,2-Anhydridoniveusin,2TMS,isomer #1	C=C1C(=O)OC2/C=C(\CO[Si](C)(C)C)C3(O[Si](C)(C)C)C=CC(C)(CC(OC(=O)/C(C)=C/C)C12)O3	2754.1	Semi standard non polar	33892256
1,2-Anhydridoniveusin,1TBDMS,isomer #1	C=C1C(=O)OC2/C=C(\CO)C3(O[Si](C)(C)C(C)(C)C)C=CC(C)(CC(OC(=O)/C(C)=C/C)C12)O3	2992.6	Semi standard non polar	33892256
1,2-Anhydridoniveusin,1TBDMS,isomer #2	C=C1C(=O)OC2/C=C(\CO[Si](C)(C)C(C)(C)C)C3(O)C=CC(C)(CC(OC(=O)/C(C)=C/C)C12)O3	2944.4	Semi standard non polar	33892256
1,2-Anhydridoniveusin,2TBDMS,isomer #1	C=C1C(=O)OC2/C=C(\CO[Si](C)(C)C(C)(C)C)C3(O[Si](C)(C)C(C)(C)C)C=CC(C)(CC(OC(=O)/C(C)=C/C)C12)O3	3189.4	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 - 1,2-Anhydridoniveusin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9016000000-715afd4ab9db00969305	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Anhydridoniveusin GC-MS (2 TMS) - 70eV, Positive	splash10-0a59-9000200000-fb6b28b3bb876fc14513	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Anhydridoniveusin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Anhydridoniveusin 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 - 1,2-Anhydridoniveusin 10V, Positive-QTOF	splash10-056r-2029000000-a20218aeec7292e32d75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 20V, Positive-QTOF	splash10-0a6r-9085000000-7ee11c21518c3efc8914	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 40V, Positive-QTOF	splash10-0pe9-9030000000-668663bebbd1fda71bfd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 10V, Negative-QTOF	splash10-004i-0019000000-71e4e708690d18b78334	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 20V, Negative-QTOF	splash10-052b-3029000000-3d8bc756e882f245b3ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 40V, Negative-QTOF	splash10-052k-4091000000-946ac772012a0b9aaa21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 10V, Positive-QTOF	splash10-056r-0090000000-a2efd3baa35b54df07a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 20V, Positive-QTOF	splash10-056r-0090000000-93a93dbd8cdec84c47a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 40V, Positive-QTOF	splash10-0aor-7090000000-25d007d498cb61175ff9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 10V, Negative-QTOF	splash10-004i-3093000000-e0efdad4e46fd5123b8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 20V, Negative-QTOF	splash10-004j-6090000000-1f9dd30254a87262fe04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Anhydridoniveusin 40V, Negative-QTOF	splash10-03fs-1090000000-d653247b0d842a302443	2021-09-22	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

FDB008826

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

131751257

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 1,2-Anhydridoniveusin (HMDB0032105)

MOL for HMDB0032105 (1,2-Anhydridoniveusin)

3D MOL for HMDB0032105 (1,2-Anhydridoniveusin)

3D SDF for HMDB0032105 (1,2-Anhydridoniveusin)

3D-SDF for HMDB0032105 (1,2-Anhydridoniveusin)

PDB for HMDB0032105 (1,2-Anhydridoniveusin)

3D PDB for HMDB0032105 (1,2-Anhydridoniveusin)

SMILES for HMDB0032105 (1,2-Anhydridoniveusin)

INCHI for HMDB0032105 (1,2-Anhydridoniveusin)

Structure for HMDB0032105 (1,2-Anhydridoniveusin)

3D Structure for HMDB0032105 (1,2-Anhydridoniveusin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra