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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:38:58 UTC

Update Date

2021-09-23 23:38:59 UTC

HMDB ID

HMDB0303146

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sonchuside C

Description

Sonchuside c belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Sonchuside c is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sonchuside c can be found in chicory, which makes sonchuside c a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223392D          

 29 32  0  0  0  0            999 V2000
    0.3615    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0303146
     RDKit          3D
Sonchuside C
 61 64  0  0  0  0  0  0  0  0999 V2000
    0.4206    1.8473    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.5681   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.1310   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.8481   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.9911    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    2.1804    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.2279    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.8648    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.5804    2.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -0.0649    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -1.2763    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -2.0003   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -1.1442   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.8228   -2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -1.8720   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.8376   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.2374   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    0.5577   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.1356   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.0656    0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.5243    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.6410    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.5888    1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -0.1031    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -1.0248    1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.7907   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -2.1273   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -0.0633   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.6766   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    2.7178   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    2.0804    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.8318    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    0.9883   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492    0.8607    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    1.5614    3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.0070    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.0686    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.3614    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -1.9698    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.0949   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -2.9434   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.2422    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.5402   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -1.7551   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0236   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.4496   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -2.5340   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.2962   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0065   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.0903   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.8046    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.2393    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.3012    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    2.1130    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    3.1149    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    0.6783    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -1.6227    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -0.8271   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.1862    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    0.9628   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.0561   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  2  1  0
 28 19  1  0
 13  3  1  0
 10  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END


  Mrv0541 02241223392D          

 29 32  0  0  0  0            999 V2000
    0.3615    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    2.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303146

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)=C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3

> <INCHI_KEY>
FTCASOKOHIRYPL-UHFFFAOYSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96549134210126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.26898987000000035

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199908508174104

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210096451566356

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836843869204

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
100.97469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303146
     RDKit          3D
Sonchuside C
 61 64  0  0  0  0  0  0  0  0999 V2000
    0.4206    1.8473    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.5681   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.1310   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.8481   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.9911    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    2.1804    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.2279    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.8648    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.5804    2.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -0.0649    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -1.2763    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -2.0003   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -1.1442   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.8228   -2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -1.8720   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.8376   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.2374   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    0.5577   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.1356   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.0656    0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.5243    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.6410    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.5888    1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -0.1031    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -1.0248    1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.7907   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -2.1273   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -0.0633   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.6766   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    2.7178   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    2.0804    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.8318    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    0.9883   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492    0.8607    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    1.5614    3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.0070    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.0686    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.3614    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -1.9698    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.0949   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -2.9434   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.2422    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.5402   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -1.7551   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0236   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.4496   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -2.5340   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.2962   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0065   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.0903   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.8046    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -0.2393    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    1.3012    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    2.1130    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    3.1149    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    0.6783    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -1.6227    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -0.8271   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.1862    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    0.9628   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.0561   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  2  1  0
 28 19  1  0
 13  3  1  0
 10  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.675   1.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.660   1.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.660  -0.425   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.992  -1.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.010   2.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.010   1.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.342   1.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.676   1.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.676  -0.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.821  -1.456   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.328  -1.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.675  -2.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.675  -1.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.010  -0.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.342  -1.195   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.663  -2.701   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.195  -2.863   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.965  -4.195   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.326  -0.425   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.326   1.115   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.659   1.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.993   1.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.993  -0.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.659  -1.195   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.659  -2.735   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.328  -1.195   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.328   1.885   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.659   3.425   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.993   4.195   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3   19                                                       
CONECT    5    6                                                            
CONECT    6    1    5    7   14                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    3   12   14                                                  
CONECT   14    6   13   15                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16   18                                                  
CONECT   18   17                                                            
CONECT   19    4   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0303146
HETATM    1  C1  UNL     1       0.421   1.847   0.419  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.635   0.568  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.880   0.131  -0.486  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.085   0.848  -0.030  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.889   1.991   0.714  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.085   2.180   1.428  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.533   3.228   1.961  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.826   0.865   1.481  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.325   0.580   2.865  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.758  -0.065   1.010  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.217  -1.276   0.292  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.016  -2.000  -0.246  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.200  -1.144  -1.195  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.057  -0.823  -2.430  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.005  -1.872  -1.685  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.027  -0.838  -2.107  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.513  -0.237  -0.796  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.615   0.558  -0.927  1.00  0.00           O  
HETATM   19  C16 UNL     1      -2.722   0.136  -0.236  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.209   1.066   0.681  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.167   0.524   1.488  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.734   1.641   2.350  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.274   2.589   1.457  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.320  -0.103   0.758  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.949  -1.025   1.594  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.953  -0.791  -0.505  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.566  -2.127  -0.318  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.871  -0.063  -1.237  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.468  -0.677  -2.392  1.00  0.00           O  
HETATM   30  H1  UNL     1       0.855   2.718  -0.147  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.686   2.080   0.402  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.692   1.832   1.478  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.828   0.988  -0.842  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.649   0.861   0.745  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.635   1.561   3.310  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.283  -0.007   2.785  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.609   0.069   3.515  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.041  -0.361   1.799  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.672  -1.970   1.059  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.006  -1.095  -0.443  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.269  -2.943  -0.751  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.358  -2.242   0.615  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.074  -0.540  -2.170  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.082  -1.755  -3.029  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.589   0.024  -2.988  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.523  -2.450  -0.853  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.215  -2.534  -2.544  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.811  -1.296  -2.700  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.447   0.006  -2.673  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.746  -1.090  -0.123  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.554  -0.805   0.336  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.764  -0.239   2.215  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.554   1.301   2.995  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.899   2.113   2.916  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.537   3.115   1.035  1.00  0.00           H  
HETATM   56  H27 UNL     1      -6.082   0.678   0.515  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.550  -1.623   1.045  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.861  -0.827  -1.156  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.207  -2.186   0.605  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.259   0.963  -1.473  1.00  0.00           H  
HETATM   61  H32 UNL     1      -2.864  -0.056  -2.880  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   17
CONECT    3    4   13
CONECT    4    5   10   33
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   34
CONECT    9   35   36   37
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   15
CONECT   14   43   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50
CONECT   18   19
CONECT   19   20   28   51
CONECT   20   21
CONECT   21   22   24   52
CONECT   22   23   53   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   60
CONECT   29   61
END

HMDB0303146
     RDKit          3D
Sonchuside C
 61 64  0  0  0  0  0  0  0  0999 V2000
    0.4206    1.8473    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.5681   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    0.1310   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.8481   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.9911    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    2.1804    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.2279    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.8648    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.5804    2.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -0.0649    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -1.2763    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -2.0003   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -1.1442   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.8228   -2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -1.8720   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.8376   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.2374   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    0.5577   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.1356   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.0656    0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.5243    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.6410    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9493   -1.0248    1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.7907   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -2.1273   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -0.0633   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.6766   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    2.7178   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    2.0804    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.8318    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    0.9883   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492    0.8607    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    1.5614    3.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.0070    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.0686    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.3614    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -1.9698    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3583   -2.2422    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.5402   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -1.7551   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0236   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.4496   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -2.5340   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.2962   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7455   -1.0903   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.8046    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5545    1.3012    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    2.1130    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    3.1149    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    0.6783    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5505   -1.6227    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8637   -0.0561   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₈

Average Molecular Weight

412.474

Monoisotopic Molecular Weight

412.209718

IUPAC Name

3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one

Traditional Name

3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one

CAS Registry Number

Not Available

SMILES

CC1C2CCC3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)=C3C2OC1=O

InChI Identifier

InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3

InChI Key

FTCASOKOHIRYPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Terpene glycoside
Sesquiterpenoid
Naphthofuran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Chicory (FooDB: FOOD00049)

Process

Not Available

Role

Not Available

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
logP	0.13	ALOGPS
logP	0.27	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.97 m³·mol⁻¹	ChemAxon
Polarizability	43.97 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	200.051	32859911
AllCCS	[M+H-H2O]+	197.804	32859911
AllCCS	[M+Na]+	202.702	32859911
AllCCS	[M+NH4]+	202.113	32859911
AllCCS	[M-H]-	196.004	32859911
AllCCS	[M+Na-2H]-	196.665	32859911
AllCCS	[M+HCOO]-	197.538	32859911
DeepCCS	[M+H]+	197.535	30932474
DeepCCS	[M-H]-	194.985	30932474
DeepCCS	[M-2H]-	229.967	30932474
DeepCCS	[M+Na]+	206.258	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 10V, Positive-QTOF	splash10-0w30-0193300000-c1a00db33698a1a789dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 20V, Positive-QTOF	splash10-0fc0-0960000000-7857b834fc9f4f2cd33a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 40V, Positive-QTOF	splash10-0059-2950000000-710143845ef5e64d44a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 10V, Negative-QTOF	splash10-03dj-1295700000-b20300bce5b17c2c5554	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 20V, Negative-QTOF	splash10-0002-1291000000-4acaf36011e62fb5f9b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 40V, Negative-QTOF	splash10-0a4j-3190000000-b2d808f694fb92a0d2a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 10V, Positive-QTOF	splash10-03di-0163900000-d610fc96fc336277e3ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 20V, Positive-QTOF	splash10-001i-2794100000-a6e45322d418e29ee07a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 40V, Positive-QTOF	splash10-000i-3972000000-857c47e1a1e0b7018598	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 10V, Negative-QTOF	splash10-03di-0002900000-bf90eb000ee354eb3e69	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 20V, Negative-QTOF	splash10-03dj-8289800000-9b5c9d0eb86a1f0ce4fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sonchuside C 40V, Negative-QTOF	splash10-052f-9132000000-7b7864338ed86ec8b8c1	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007947

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

13855746

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

Not Available

Showing metabocard for Sonchuside C (HMDB0303146)

MOL for HMDB0303146 (Sonchuside C)

3D MOL for HMDB0303146 (Sonchuside C)

3D SDF for HMDB0303146 (Sonchuside C)

3D-SDF for HMDB0303146 (Sonchuside C)

PDB for HMDB0303146 (Sonchuside C)

3D PDB for HMDB0303146 (Sonchuside C)

SMILES for HMDB0303146 (Sonchuside C)

INCHI for HMDB0303146 (Sonchuside C)

Structure for HMDB0303146 (Sonchuside C)

3D Structure for HMDB0303146 (Sonchuside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra