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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:47:55 UTC

Update Date

2021-09-24 04:47:55 UTC

HMDB ID

HMDB0303809

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11b,13-Dihydrolactucopicrin

Description

11b,13-dihydrolactucopicrin is a member of the class of compounds known as 1-hydroxy-2-unsubstituted benzenoids. 1-hydroxy-2-unsubstituted benzenoids are phenols that a unsubstituted at the 2-position. 11b,13-dihydrolactucopicrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 11b,13-dihydrolactucopicrin can be found in chicory, which makes 11b,13-dihydrolactucopicrin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221572D          

 30 33  0  0  0  0            999 V2000
   -3.2476   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -2.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    2.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0303809
     RDKit          3D
11b,13-Dihydrolactucopicrin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.6013    2.3776    2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.0908    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    1.0106    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0544    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    3.1761    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.5429   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.3101   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.5375   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    0.2224   -2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.1579   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.5625   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.6468   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.7741   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7504   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.5916   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -3.0218    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -1.1266   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.5393    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.4367    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.3552    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.6672    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    1.3527   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9945   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.3874    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.0443    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    0.2836   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.0576   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -0.1193   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    0.2321   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.0747    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.5881    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.3369    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    3.1893    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.0961   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -1.3716   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -0.8555   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    1.1054   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -0.9970    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.3072   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -3.2737   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -2.7268    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -2.8643    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.1578    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.1726   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.3127    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.5548   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.3097   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.9879    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    1.3666    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    0.5047   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -0.7193   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.1154   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.7213    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.5479    2.4863 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18 30  1  0
 30  2  1  0
 10  3  1  0
 17 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
M  END


  Mrv0541 02241221572D          

 30 33  0  0  0  0            999 V2000
   -3.2476   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -2.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    2.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303809

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3

> <INCHI_KEY>
ICJJPTZLMALYBH-UHFFFAOYSA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.4325

> <EXACT_MASS>
412.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7847519600213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.812504084333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27643674491664

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496351675318538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605588287085547

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
107.91599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303809
     RDKit          3D
11b,13-Dihydrolactucopicrin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.6013    2.3776    2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.0908    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    1.0106    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0544    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    3.1761    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.5429   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.3101   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.5375   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    0.2224   -2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.1579   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.5625   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.6468   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.7741   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7504   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.5916   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -3.0218    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -1.1266   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.5393    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.4367    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.3552    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.6672    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    1.3527   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9945   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.3874    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.0443    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    0.2836   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.0576   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -0.1193   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    0.2321   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.0747    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.5881    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.3369    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    3.1893    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.0961   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -1.3716   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -0.8555   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    1.1054   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -0.9970    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.3072   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -3.2737   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -2.7268    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -2.8643    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.1578    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.1726   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.3127    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.5548   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.3097   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.9879    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    1.3666    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    0.5047   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -0.7193   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.1154   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.7213    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.5479    2.4863 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18 30  1  0
 30  2  1  0
 10  3  1  0
 17 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  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      -6.062  -2.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.865  -1.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.367  -2.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.170  -1.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.871  -0.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.769   0.897   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.020   2.095   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.523   1.796   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.673   2.993   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.823  -2.844   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.918  -2.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.715  -2.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.008   0.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.260  -1.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.763  -1.047   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.014   0.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.763   1.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.260   1.646   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.008   2.844   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.918  -4.640   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.008  -0.748   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.811   0.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.811   1.496   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.164   1.945   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.266   0.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.164  -0.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.375   0.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.972  -0.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.715   3.592   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.912   4.640   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   15                                                       
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15   12   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20   11                                                            
CONECT   21   22                                                            
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25    6   24   26                                                  
CONECT   26    2   22   25                                                  
CONECT   27    5    8   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0303809
HETATM    1  C1  UNL     1      -1.601   2.378   2.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.777   1.091   1.576  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.815   1.011   0.777  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.789   2.054   0.522  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.748   3.176   1.093  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.726   1.543  -0.452  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.391   0.310  -0.781  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.158  -0.538  -1.786  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.237   0.222  -2.257  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.208  -0.158  -0.027  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.123  -0.563  -0.941  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.620  -1.647  -1.752  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.467  -2.774  -0.979  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.239  -3.750  -0.949  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.219  -2.592  -0.207  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.407  -3.022   1.198  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.887  -1.127  -0.411  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.124  -0.539   0.675  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.742   0.437   0.064  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.101   0.355   0.035  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.577  -0.667   0.596  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.003   1.353  -0.590  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.420   0.994  -0.464  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.205   1.387   0.603  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.534   1.044   0.709  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.145   0.284  -0.259  1.00  0.00           C  
HETATM   27  O7  UNL     1       8.479  -0.058  -0.147  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.380  -0.119  -1.333  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.046   0.232  -1.428  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.780   0.075   1.848  1.00  0.00           C  
HETATM   31  H1  UNL     1      -2.471   2.588   2.958  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.720   2.337   2.967  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.454   3.189   1.530  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.570   2.096  -0.843  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.577  -1.372  -1.196  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.529  -0.856  -2.623  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.960   1.105  -2.590  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.579  -0.997   0.619  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.892   0.307  -1.607  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.436  -3.274  -0.652  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.338  -2.727   1.691  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.484  -2.864   1.810  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.476  -4.158   1.155  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.175  -1.173  -1.324  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.595  -1.313   1.079  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.743   1.555  -1.651  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.844   2.310  -0.049  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.712   1.988   1.362  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.117   1.367   1.554  1.00  0.00           H  
HETATM   50  H20 UNL     1       9.229   0.505  -0.517  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.878  -0.719  -2.088  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.503  -0.115  -2.294  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.303  -0.721   2.423  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.027   0.548   2.486  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   30
CONECT    3    4   10
CONECT    4    5    5    6
CONECT    6    7    7   34
CONECT    7    8   10
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   38
CONECT   11   12   17   39
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   40
CONECT   16   41   42   43
CONECT   17   18   44
CONECT   18   19   30   45
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   46   47
CONECT   23   24   24   29
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27   28
CONECT   27   50
CONECT   28   29   29   51
CONECT   29   52
CONECT   30   53   54
END

HMDB0303809
     RDKit          3D
11b,13-Dihydrolactucopicrin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.6013    2.3776    2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.0908    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    1.0106    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.0544    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    3.1761    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    1.5429   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.3101   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.5375   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    0.2224   -2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.1579   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.5625   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.6468   -1.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.7741   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.7504   -0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.5916   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -3.0218    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -1.1266   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.5393    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.4367    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.3552    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.6672    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    1.3527   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9945   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    1.3874    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.0443    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    0.2836   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.0576   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -0.1193   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    0.2321   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.0747    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    2.5881    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.3369    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    3.1893    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.0961   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -1.3716   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -0.8555   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    1.1054   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -0.9970    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.3072   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -3.2737   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -2.7268    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -2.8643    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -4.1578    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.1726   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.3127    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.5548   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.3097   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.9879    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    1.3666    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    0.5047   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -0.7193   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.1154   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.7213    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.5479    2.4863 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18 30  1  0
 30  2  1  0
 10  3  1  0
 17 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-(Hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₂₃H₂₄O₇

Average Molecular Weight

412.4325

Monoisotopic Molecular Weight

412.152203122

IUPAC Name

9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

Traditional Name

9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3

InChI Key

ICJJPTZLMALYBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Chicory (FooDB: FOOD00049)

Process

Not Available

Role

Biological role

bitter (HMDB: HMDB0303809)

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	1.86	ALOGPS
logP	1.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	41.78 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]+	198.095	32859911
AllCCS	[M+H-H2O]+	195.721	32859911
AllCCS	[M+Na]+	200.901	32859911
AllCCS	[M+NH4]+	200.277	32859911
AllCCS	[M-H]-	195.057	32859911
AllCCS	[M+Na-2H]-	195.322	32859911
AllCCS	[M+HCOO]-	195.76	32859911
DeepCCS	[M+H]+	204.103	30932474
DeepCCS	[M-H]-	201.745	30932474
DeepCCS	[M-2H]-	235.552	30932474
DeepCCS	[M+Na]+	211.125	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 - 11b,13-Dihydrolactucopicrin 10V, Positive-QTOF	splash10-03dj-0449400000-3efa6d52909aca335be9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 20V, Positive-QTOF	splash10-06tr-0957000000-d571fa35721f72b56c30	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 40V, Positive-QTOF	splash10-0a6r-4932000000-57d664e6fc39487b9379	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 10V, Negative-QTOF	splash10-03di-0346900000-17a2c2d6804955e6a3d9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 20V, Negative-QTOF	splash10-0a7i-0596100000-ed1ddb74f568d5861839	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 40V, Negative-QTOF	splash10-001i-0971000000-6f2ff7d38003fb7697b1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 10V, Positive-QTOF	splash10-03di-0190000000-7480e5c9b061e1eed7f5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 20V, Positive-QTOF	splash10-08fr-0591000000-f85cd6486455e81638cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 40V, Positive-QTOF	splash10-0a4i-2910000000-fdcfdb7eb36c88402f11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 10V, Negative-QTOF	splash10-056r-0090000000-546a0b1007d44317458d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 20V, Negative-QTOF	splash10-0a4j-1970000000-39aecf78424f20d87d01	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b,13-Dihydrolactucopicrin 40V, Negative-QTOF	splash10-052v-4596000000-6209bf4ee18bc43e7f7d	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

FDB021726

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

Not Available

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 11b,13-Dihydrolactucopicrin (HMDB0303809)

MOL for HMDB0303809 (11b,13-Dihydrolactucopicrin)

3D MOL for HMDB0303809 (11b,13-Dihydrolactucopicrin)

3D SDF for HMDB0303809 (11b,13-Dihydrolactucopicrin)

3D-SDF for HMDB0303809 (11b,13-Dihydrolactucopicrin)

PDB for HMDB0303809 (11b,13-Dihydrolactucopicrin)

3D PDB for HMDB0303809 (11b,13-Dihydrolactucopicrin)

SMILES for HMDB0303809 (11b,13-Dihydrolactucopicrin)

INCHI for HMDB0303809 (11b,13-Dihydrolactucopicrin)

Structure for HMDB0303809 (11b,13-Dihydrolactucopicrin)

3D Structure for HMDB0303809 (11b,13-Dihydrolactucopicrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra