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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:34 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029464

Secondary Accession Numbers

HMDB29464

Metabolite Identification

Common Name

Asteltoxin

Description

Asteltoxin, also known as ev-toxin, belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Asteltoxin.

Structure

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

  Mrv0541 05061304472D          

 30 32  0  0  0  0            999 V2000
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -3.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -3.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0029464
     RDKit          3D
Asteltoxin
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.2289   -1.7286   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -0.5782   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.0561    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.8111    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.7402    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.5599    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -1.0234    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -1.3862    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.4130    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.0957    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1267    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.7988    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.8437    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160   -0.5935   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.9279    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401   -0.7686   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732   -1.1137    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.2270   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    0.1435   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    0.6975   -3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    0.8815   -3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.0559   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4028   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.4491    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.1534    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    0.6708    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    1.5040    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.2504    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    2.3235    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.7071   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938   -2.1604   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.4184   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -2.5597   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    0.1543   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -0.9321   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096    0.3984    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.0182    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.4353   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.6504    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.6885    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -0.8201    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.4048    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.5458   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.1443    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -0.1043   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -0.0799   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    1.6196   -3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571    1.2895   -4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.9338   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.1165   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.4738   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    0.6477   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.6292    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.3763    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    2.5792    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    1.3148    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    2.2778    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    3.3468    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.3330    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    1.9713   -1.4654 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28  3  1  0
 26  5  1  0
 22 14  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
M  END

  Mrv0541 05061304472D          

 30 32  0  0  0  0            999 V2000
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -4.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -3.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -3.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029464

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC2OC(\C=C/C=C/C=C/C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10-

> <INCHI_KEY>
GPXPJKFETRLRAS-CDIKDJIESA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.50447532367321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3E,5Z)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.4787235536666654

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.826561112722434

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.128864039700943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4783775545859985

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
116.2172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5Z)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029464
     RDKit          3D
Asteltoxin
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.2289   -1.7286   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -0.5782   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.0561    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.8111    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.7402    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.5599    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -1.0234    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -1.3862    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.4130    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.0957    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1267    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.7988    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.8437    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160   -0.5935   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.9279    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401   -0.7686   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732   -1.1137    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.2270   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    0.1435   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    0.6975   -3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    0.8815   -3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.0559   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4028   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.4491    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.1534    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    0.6708    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    1.5040    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.2504    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    2.3235    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.7071   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938   -2.1604   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.4184   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -2.5597   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    0.1543   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -0.9321   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096    0.3984    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.0182    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.4353   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.6504    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.6885    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -0.8201    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.4048    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.5458   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.1443    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -0.1043   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -0.0799   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    1.6196   -3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571    1.2895   -4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.9338   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.1165   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.4738   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    0.6477   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.6292    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.3763    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    2.5792    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    1.3148    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    2.2778    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    3.3468    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.3330    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    1.9713   -1.4654 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28  3  1  0
 26  5  1  0
 22 14  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  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       8.514   0.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.545  -3.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.835   4.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.113   4.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.855  -4.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.744   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.845  -1.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.075  -0.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.075  -3.319   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.845   0.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.465  -3.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.075   2.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.775  -7.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.775  -4.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.235  -4.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.545  -5.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.235  -7.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.465  -8.653   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.894   4.726   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.633   4.032   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.085  -5.986   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.465  -5.986   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.370   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.299   0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   14                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   27                                                            
CONECT    6    1   18                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   16                                                       
CONECT   13   17   19                                                       
CONECT   14    2   15   17                                                  
CONECT   15   11   14   28                                                  
CONECT   16   12   20   29                                                  
CONECT   17   13   14   27                                                  
CONECT   18    6   23   30                                                  
CONECT   19   13   24   28                                                  
CONECT   20   16   22   25                                                  
CONECT   21   22   29   30                                                  
CONECT   22    3   20   21   23                                             
CONECT   23    4   18   22   26                                             
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   23                                                            
CONECT   27    5   17                                                       
CONECT   28   15   19                                                       
CONECT   29   16   21                                                       
CONECT   30   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0029464
HETATM    1  C1  UNL     1      -6.229  -1.729  -1.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.253  -0.578  -1.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.538   0.056   0.056  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.387  -0.811   1.110  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.050  -0.740   1.509  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.329  -1.560   0.656  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.023  -1.023   0.706  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.475  -1.386   2.020  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.193  -1.413   2.233  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.806  -1.096   1.224  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.098  -1.127   1.444  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.086  -0.799   0.399  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.351  -0.844   0.659  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.516  -0.594  -0.092  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.678  -0.928   0.486  1.00  0.00           O  
HETATM   16  C13 UNL     1       7.840  -0.769  -0.058  1.00  0.00           C  
HETATM   17  O4  UNL     1       8.873  -1.114   0.563  1.00  0.00           O  
HETATM   18  C14 UNL     1       7.983  -0.227  -1.309  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.844   0.143  -1.969  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.900   0.698  -3.234  1.00  0.00           O  
HETATM   21  C16 UNL     1       8.149   0.881  -3.853  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.618  -0.056  -1.324  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.427   0.403  -2.062  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.289   0.449   0.527  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.239   1.153   1.113  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.592   0.671   1.232  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.425   1.504   2.464  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.652   1.250   0.322  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.472   2.324   0.957  1.00  0.00           C  
HETATM   30  O7  UNL     1      -4.055   1.707  -0.859  1.00  0.00           O  
HETATM   31  H1  UNL     1      -6.494  -2.160  -0.466  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.164  -1.418  -1.961  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.702  -2.560  -2.000  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.501   0.154  -2.079  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.230  -0.932  -1.406  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.610   0.398   0.021  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.021  -1.018   2.561  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.428  -1.435  -0.140  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.114  -1.650   2.877  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.198  -1.688   3.225  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.458  -0.820   0.242  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.412  -1.405   2.431  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.777  -0.546  -0.585  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.539  -1.144   1.738  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.985  -0.104  -1.746  1.00  0.00           H  
HETATM   46  H16 UNL     1       8.720  -0.080  -3.885  1.00  0.00           H  
HETATM   47  H17 UNL     1       8.783   1.620  -3.288  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.057   1.290  -4.880  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.763   0.934  -3.029  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.796   1.117  -1.509  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.898  -0.474  -2.467  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.349   0.648  -0.561  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.762   1.629   0.392  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.412   1.376   2.923  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.438   2.579   2.122  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.156   1.315   3.256  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.551   2.278   0.626  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.135   3.347   0.635  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.478   2.333   2.044  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.809   1.971  -1.465  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5
CONECT    5    6   26   37
CONECT    6    7
CONECT    7    8   24   38
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   22   22
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   45
CONECT   19   20   22
CONECT   20   21
CONECT   21   46   47   48
CONECT   22   23
CONECT   23   49   50   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   28
CONECT   27   54   55   56
CONECT   28   29   30
CONECT   29   57   58   59
CONECT   30   60
END

HMDB0029464
     RDKit          3D
Asteltoxin
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.2289   -1.7286   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -0.5782   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.0561    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.8111    1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.7402    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.5599    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -1.0234    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -1.3862    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.4130    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.0957    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -1.1267    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.7988    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.8437    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160   -0.5935   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.9279    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401   -0.7686   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732   -1.1137    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.2270   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    0.1435   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    0.6975   -3.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    0.8815   -3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.0559   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.4028   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.4491    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.1534    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    0.6708    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251    1.5040    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    1.2504    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    2.3235    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    1.7071   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938   -2.1604   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.4184   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -2.5597   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    0.1543   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -0.9321   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096    0.3984    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.0182    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.4353   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.6504    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.6885    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -0.8201    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.4048    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.5458   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.1443    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -0.1043   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -0.0799   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    1.6196   -3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571    1.2895   -4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.9338   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.1165   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.4738   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    0.6477   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.6292    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.3763    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    2.5792    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    1.3148    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    2.2778    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    3.3468    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.3330    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    1.9713   -1.4654 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 19 20  1  0
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  7 24  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
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 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ev-toxin	HMDB
Asteltoxin	MeSH

Chemical Formula

C₂₃H₃₀O₇

Average Molecular Weight

418.4801

Monoisotopic Molecular Weight

418.199153314

IUPAC Name

6-[(1E,3E,5Z)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

Traditional Name

6-[(1E,3E,5Z)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methylpyran-2-one

CAS Registry Number

79663-49-3

SMILES

CCC1OC2OC(\C=C/C=C/C=C/C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O

InChI Identifier

InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10-

InChI Key

GPXPJKFETRLRAS-CDIKDJIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Alkyl aryl ether
Pyranone
Monosaccharide
Pyran
Vinylogous ester
Tetrahydrofuran
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029464)
Cell membrane (HMDB: HMDB0029464)

Source

Endogenous

Endogenous (HMDB: HMDB0029464)

Exogenous

Food

Food (HMDB: HMDB0029464)

Exogenous (HMDB: HMDB0029464)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 132 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	202.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.51	ALOGPS
logP	2.48	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.22 m³·mol⁻¹	ChemAxon
Polarizability	45.5 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.895	31661259
DarkChem	[M-H]-	197.608	31661259
DeepCCS	[M+H]+	209.198	30932474
DeepCCS	[M-H]-	206.84	30932474
DeepCCS	[M-2H]-	240.359	30932474
DeepCCS	[M+Na]+	216.448	30932474
AllCCS	[M+H]+	206.5	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	209.1	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	206.4	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asteltoxin	CCC1OC2OC(\C=C/C=C/C=C/C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O	4692.1	Standard polar	33892256
Asteltoxin	CCC1OC2OC(\C=C/C=C/C=C/C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O	3191.0	Standard non polar	33892256
Asteltoxin	CCC1OC2OC(\C=C/C=C/C=C/C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O	3612.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asteltoxin,1TMS,isomer #1	CCC1OC2OC(/C=C\C=C\C=C\C3=C(C)C(OC)=CC(=O)O3)C(O[Si](C)(C)C)C2(C)C1(C)O	3403.2	Semi standard non polar	33892256
Asteltoxin,1TMS,isomer #2	CCC1OC2OC(/C=C\C=C\C=C\C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O[Si](C)(C)C	3404.1	Semi standard non polar	33892256
Asteltoxin,2TMS,isomer #1	CCC1OC2OC(/C=C\C=C\C=C\C3=C(C)C(OC)=CC(=O)O3)C(O[Si](C)(C)C)C2(C)C1(C)O[Si](C)(C)C	3418.9	Semi standard non polar	33892256
Asteltoxin,1TBDMS,isomer #1	CCC1OC2OC(/C=C\C=C\C=C\C3=C(C)C(OC)=CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C2(C)C1(C)O	3646.9	Semi standard non polar	33892256
Asteltoxin,1TBDMS,isomer #2	CCC1OC2OC(/C=C\C=C\C=C\C3=C(C)C(OC)=CC(=O)O3)C(O)C2(C)C1(C)O[Si](C)(C)C(C)(C)C	3649.9	Semi standard non polar	33892256
Asteltoxin,2TBDMS,isomer #1	CCC1OC2OC(/C=C\C=C\C=C\C3=C(C)C(OC)=CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C2(C)C1(C)O[Si](C)(C)C(C)(C)C	3877.1	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 - Asteltoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9335200000-e44d04b0e86ab7aae926	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asteltoxin GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4253390000-fb15625c229aeab53e54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asteltoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asteltoxin 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 - Asteltoxin 10V, Positive-QTOF	splash10-014i-1020900000-5c3ef04a391089e39446	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 20V, Positive-QTOF	splash10-0fri-7493400000-1624ce8d51d5633f5735	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 40V, Positive-QTOF	splash10-000i-9000000000-1a313defd8f1e220139e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 10V, Negative-QTOF	splash10-014i-0116900000-3a1464676c53af34e189	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 20V, Negative-QTOF	splash10-00kf-9828600000-34af526b12d7a1555a14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 40V, Negative-QTOF	splash10-000f-4910000000-02212ed04b6d24c81d39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 10V, Positive-QTOF	splash10-014i-0011900000-f488dd6a1ab3aebf806f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 20V, Positive-QTOF	splash10-0v0r-2294600000-3b1b38fcc4a9274b06db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 40V, Positive-QTOF	splash10-004u-9620000000-96d8b4cfe6eaa5beb10c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 10V, Negative-QTOF	splash10-014i-0005900000-404b9b063bb804c776fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 20V, Negative-QTOF	splash10-014i-0509800000-d26d86ae070ab54f8e94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asteltoxin 40V, Negative-QTOF	splash10-0aor-6945000000-65857aa9244fd1e07fd3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB000585

KNApSAcK ID

C00054807

Chemspider ID

35013058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1442621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Asteltoxin (HMDB0029464)

MOL for HMDB0029464 (Asteltoxin)

3D MOL for HMDB0029464 (Asteltoxin)

3D SDF for HMDB0029464 (Asteltoxin)

3D-SDF for HMDB0029464 (Asteltoxin)

PDB for HMDB0029464 (Asteltoxin)

3D PDB for HMDB0029464 (Asteltoxin)

SMILES for HMDB0029464 (Asteltoxin)

INCHI for HMDB0029464 (Asteltoxin)

Structure for HMDB0029464 (Asteltoxin)

3D Structure for HMDB0029464 (Asteltoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra