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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:56:11 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034141

Secondary Accession Numbers

HMDB34141

Metabolite Identification

Common Name

12alpha-Hydroxyerosone

Description

12alpha-Hydroxyerosone belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Thus, 12alpha-hydroxyerosone is considered to be a flavonoid lipid molecule. 12alpha-Hydroxyerosone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 12alpha-hydroxyerosone has been detected, but not quantified in, jicama and pulses. This could make 12alpha-hydroxyerosone a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307362D          

 27 31  0  0  0  0            999 V2000
   -0.4873    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    4.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    3.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    4.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 26  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0034141
     RDKit          3D
12alpha-Hydroxyerosone
 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8855   -1.3141    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.9486    3.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.6773    2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.7421    2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.4587    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.1497    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.0903    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -2.3691    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -3.3165    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.9914    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.8265   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.8686   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.4273   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.6050   -1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.4354   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    2.6061   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    3.5466   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    4.7731   -3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    5.2317   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    4.3591   -3.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    3.3220   -2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    2.1491   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.2066   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    0.0299   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -0.6114    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.2584    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.4587    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.3170    4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.2753    5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.9104    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.1896    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -2.6085   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -3.2542   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -4.6996   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -4.5992   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.6072   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    2.7865   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    5.2562   -3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    6.1907   -4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    1.9451   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.6153    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.2909    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -0.2064    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 11  1  0
 27  5  1  0
 23 15  1  0
 21 17  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
M  END


  Mrv0541 05061307362D          

 27 31  0  0  0  0            999 V2000
   -0.4873    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    4.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    3.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    4.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 26  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034141

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3

> <INCHI_KEY>
SXKFYDWIBCRCRI-UHFFFAOYSA-N

> <FORMULA>
C20H16O7

> <MOLECULAR_WEIGHT>
368.3368

> <EXACT_MASS>
368.089602866

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.956455253190356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9711881463333332

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.041322542805128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042236988937175

> <JCHEM_POLAR_SURFACE_AREA>
87.36000000000001

> <JCHEM_REFRACTIVITY>
92.9117

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034141
     RDKit          3D
12alpha-Hydroxyerosone
 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8855   -1.3141    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.9486    3.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.6773    2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.7421    2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.4587    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.1497    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.0903    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -2.3691    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -3.3165    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.9914    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.8265   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.8686   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.4273   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.6050   -1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.4354   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    2.6061   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    3.5466   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    4.7731   -3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    5.2317   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    4.3591   -3.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    3.3220   -2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    2.1491   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.2066   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    0.0299   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -0.6114    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.2584    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.4587    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.3170    4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.2753    5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.9104    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.1896    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -2.6085   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -3.2542   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -4.6996   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -4.5992   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.6072   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    2.7865   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    5.2562   -3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    6.1907   -4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    1.9451   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.6153    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.2909    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -0.2064    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 11  1  0
 27  5  1  0
 23 15  1  0
 21 17  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.910   1.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.012   3.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.770   4.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.955   5.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.986   4.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.436   4.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.746   7.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.231   6.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.577   8.791   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.468   4.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.884   5.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.816   5.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.849   6.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.264   7.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.714   6.882   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.953   3.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.149   4.973   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.679   7.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.401   5.148   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.299   6.223   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.021   3.655   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.918   4.731   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.573   2.405   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.631   4.557   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.385   6.497   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.094   8.375   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.162   8.132   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    4   10                                                       
CONECT    4    3   25                                                       
CONECT    5   10   11                                                       
CONECT    6   12   16                                                       
CONECT    7   13   14                                                       
CONECT    8   15   17                                                       
CONECT    9   18   26                                                       
CONECT   10    3    5   13                                                  
CONECT   11    5   14   19                                                  
CONECT   12    6   15   20                                                  
CONECT   13    7   10   25                                                  
CONECT   14    7   11   27                                                  
CONECT   15    8   12   26                                                  
CONECT   16    6   17   23                                                  
CONECT   17    8   16   24                                                  
CONECT   18    9   20   27                                                  
CONECT   19   11   20   21                                                  
CONECT   20   12   18   19   22                                             
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23    1   16                                                       
CONECT   24    2   17                                                       
CONECT   25    4   13                                                       
CONECT   26    9   15                                                       
CONECT   27   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0034141
HETATM    1  C1  UNL     1       2.886  -1.314   4.893  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.941  -1.949   3.639  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.067  -1.677   2.614  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.065  -0.742   2.773  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.184  -0.459   1.762  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.343  -1.150   0.576  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.346  -2.090   0.407  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.229  -2.369   1.433  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.238  -3.316   1.260  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.347  -3.991   0.017  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.625  -0.826  -0.510  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.634  -1.869  -1.440  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.103   0.427  -1.160  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.122   0.605  -1.233  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.987   1.435  -1.705  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.530   2.606  -2.290  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.407   3.547  -2.800  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.227   4.773  -3.422  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.499   5.232  -3.698  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.362   4.359  -3.279  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.770   3.322  -2.728  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.203   2.149  -2.142  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.343   1.207  -1.631  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.760   0.030  -1.042  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.014  -0.611   0.003  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.101   0.258   1.208  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.840   0.459   1.843  1.00  0.00           O  
HETATM   28  H1  UNL     1       3.368  -0.317   4.903  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.815  -1.275   5.196  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.397  -1.910   5.677  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.932  -0.190   3.711  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.424  -2.609  -0.556  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.338  -3.254  -0.838  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.493  -4.700  -0.069  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.269  -4.599  -0.043  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.010  -1.607  -2.164  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.544   2.786  -2.348  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.283   5.256  -3.639  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.664   6.191  -4.194  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.262   1.945  -2.071  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.483  -1.615   0.135  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.481   1.291   0.985  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.760  -0.206   1.967  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   11
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10
CONECT   10   33   34   35
CONECT   11   12   13   25
CONECT   12   36
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   37
CONECT   17   18   21   21
CONECT   18   19   19   38
CONECT   19   20   39
CONECT   20   21
CONECT   21   22
CONECT   22   23   23   40
CONECT   23   24
CONECT   24   25
CONECT   25   26   41
CONECT   26   27   42   43
END

HMDB0034141
     RDKit          3D
12alpha-Hydroxyerosone
 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8855   -1.3141    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.9486    3.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.6773    2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.7421    2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.4587    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.1497    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.0903    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -2.3691    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -3.3165    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -3.9914    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.8265   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.8686   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.4273   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.6050   -1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.4354   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    2.6061   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    3.5466   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    4.7731   -3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    5.2317   -3.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    4.3591   -3.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    3.3220   -2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    2.1491   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.2066   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    0.0299   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -0.6114    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.2584    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.4587    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.3170    4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.2753    5.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.9104    5.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.1896    3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -2.6085   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -3.2542   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -4.6996   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -4.5992   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.6072   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    2.7865   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    5.2562   -3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    6.1907   -4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    1.9451   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.6153    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    1.2909    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -0.2064    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 11  1  0
 27  5  1  0
 23 15  1  0
 21 17  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12a-Hydroxyerosone	Generator
12Α-hydroxyerosone	Generator
6a,13a-Dihydro-13a-hydroxy-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₆O₇

Average Molecular Weight

368.3368

Monoisotopic Molecular Weight

368.089602866

IUPAC Name

13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

Traditional Name

13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one

CAS Registry Number

66322-32-5

SMILES

COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1

InChI Identifier

InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3

InChI Key

SXKFYDWIBCRCRI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenones

Alternative Parents

Substituents

Rotenone or derivatives
Isoflavanone
Isoflavan
Furanochromone
Chromone
Chromane
Benzopyran
1-benzopyran
Benzofuran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Tertiary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Rotenoid flavonoids (LMPK12060035 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034141)
Cytoplasm (HMDB: HMDB0034141)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034141)

Source

Exogenous

Food

Food (HMDB: HMDB0034141)

Vegetable

Root vegetable

Jicama (FooDB: FOOD00509)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034141)
Fabaceae (HMDB: HMDB0034141)

Not Available

Nutrient (HMDB: HMDB0034141)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	282 - 283 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.27	ALOGPS
logP	1.97	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	36.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.504	31661259
DarkChem	[M-H]-	182.751	31661259
DeepCCS	[M-2H]-	228.36	30932474
DeepCCS	[M+Na]+	203.642	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12alpha-Hydroxyerosone	COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1	4766.0	Standard polar	33892256
12alpha-Hydroxyerosone	COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1	3142.1	Standard non polar	33892256
12alpha-Hydroxyerosone	COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1	3051.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12alpha-Hydroxyerosone,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C1(O[Si](C)(C)C)C(=O)C3=CC4=C(C=C3OC1CO2)OC=C4	3196.9	Semi standard non polar	33892256
12alpha-Hydroxyerosone,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C1(O[Si](C)(C)C(C)(C)C)C(=O)C3=CC4=C(C=C3OC1CO2)OC=C4	3444.6	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 - 12alpha-Hydroxyerosone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ap0-4957000000-b5e0e752cac2bc9cc495	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-Hydroxyerosone GC-MS (1 TMS) - 70eV, Positive	splash10-0hb9-9552600000-2c8a1bda77820e1105a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-Hydroxyerosone 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 - 12alpha-Hydroxyerosone 10V, Positive-QTOF	splash10-014i-0009000000-2fef031c1b6351ce04a5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 20V, Positive-QTOF	splash10-02t9-0529000000-380c1285be3e36cffd8f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 40V, Positive-QTOF	splash10-03di-0900000000-293b8bb54048daec58c7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 10V, Negative-QTOF	splash10-014i-0009000000-c02bcb402d574c02ac18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 20V, Negative-QTOF	splash10-066r-0219000000-2e8a29ca74752487d58c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 40V, Negative-QTOF	splash10-0a4i-1902000000-03a676e8b6424178be53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 10V, Positive-QTOF	splash10-014i-0009000000-ebcf3e757e0c6bef9131	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 20V, Positive-QTOF	splash10-014i-0019000000-03635d51eb34f1abf8f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 40V, Positive-QTOF	splash10-03dj-1941000000-b72f394dfc33b04dbe83	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 10V, Negative-QTOF	splash10-014i-0009000000-98636739ce0d70a7e694	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 20V, Negative-QTOF	splash10-014i-0219000000-3e44bdfa440351bf20b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxyerosone 40V, Negative-QTOF	splash10-014i-0945000000-f8a1b4c57abb9c3fc406	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012416

KNApSAcK ID

C00009584

Chemspider ID

24842947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257408

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

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

Showing metabocard for 12alpha-Hydroxyerosone (HMDB0034141)

MOL for HMDB0034141 (12alpha-Hydroxyerosone)

3D MOL for HMDB0034141 (12alpha-Hydroxyerosone)

3D SDF for HMDB0034141 (12alpha-Hydroxyerosone)

3D-SDF for HMDB0034141 (12alpha-Hydroxyerosone)

PDB for HMDB0034141 (12alpha-Hydroxyerosone)

3D PDB for HMDB0034141 (12alpha-Hydroxyerosone)

SMILES for HMDB0034141 (12alpha-Hydroxyerosone)

INCHI for HMDB0034141 (12alpha-Hydroxyerosone)

Structure for HMDB0034141 (12alpha-Hydroxyerosone)

3D Structure for HMDB0034141 (12alpha-Hydroxyerosone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra