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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:00:51 UTC

Update Date

2022-03-07 02:54:21 UTC

HMDB ID

HMDB0035070

Secondary Accession Numbers

HMDB35070

Metabolite Identification

Common Name

12alpha-Hydroxymunduserone

Description

12alpha-Hydroxymunduserone 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-hydroxymunduserone is considered to be a flavonoid. 12alpha-Hydroxymunduserone has been detected, but not quantified in, jicamas (Pachyrhizus erosus) and pulses. This could make 12alpha-hydroxymunduserone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12alpha-Hydroxymunduserone.

Structure

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


  Mrv0541 02241210242D          

 26 29  0  0  0  0            999 V2000
   -1.0666   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0035070
     RDKit          3D
12alpha-Hydroxymunduserone
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.1420    0.8780    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.0815   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.0349   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.7885    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.7834    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.0022    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.7544   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -0.7489   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -1.5077   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -1.2406   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0322   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.1763   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.0775   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    0.5481   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.4496   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    0.9207   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    1.5002   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.1128    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.1821    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.7137    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.5786    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.4874   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.9974   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.2216    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.0427    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7828    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.9166    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    0.9733   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.4748    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.4120    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.3557    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.3428   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -2.0990   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    0.8637   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.0841   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    0.9969   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    0.7378   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    2.4004   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802    1.6611   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -1.8198    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3375    4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.4432    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.0286    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.9612   -0.0670 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  8  3  1  0
 23 10  1  0
 25  6  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END


  Mrv0541 02241210242D          

 26 29  0  0  0  0            999 V2000
   -1.0666   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035070

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3

> <INCHI_KEY>
APAWOEBSLLGWDF-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12535692284469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6543934800000002

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.075003440920117

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193060464043405

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
90.53380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12a-hydroxymunduserone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035070
     RDKit          3D
12alpha-Hydroxymunduserone
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.1420    0.8780    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.0815   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.0349   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.7885    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.7834    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.0022    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.7544   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -0.7489   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -1.5077   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -1.2406   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0322   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.1763   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.0775   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    0.5481   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.4496   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    0.9207   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    1.5002   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.1128    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.1821    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.7137    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.5786    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.4874   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.9974   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.2216    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.0427    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7828    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.9166    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    0.9733   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.4748    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.4120    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.3557    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.3428   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -2.0990   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    0.8637   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.0841   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    0.9969   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    0.7378   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    2.4004   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802    1.6611   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -1.8198    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3375    4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.4432    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.0286    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.9612   -0.0670 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  8  3  1  0
 23 10  1  0
 25  6  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  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      -1.991  -3.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.991  -1.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -0.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.663  -1.534   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.663  -3.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.327  -3.846   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.658  -3.846   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.673  -3.075   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.673  -1.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.658  -0.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.006  -3.846   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.337  -3.075   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.337  -1.534   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.006  -0.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.666  -0.763   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.666   0.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.337   1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.006   0.768   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.999  -3.846   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.658   0.768   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.673   0.008   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.002   1.534   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.332   0.768   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.337   3.075   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.006   3.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.332  -3.073   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14   21                                             
CONECT   10    2    9   20                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14    9   13   18                                                  
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   24                                                  
CONECT   18   14   17                                                       
CONECT   19    5   26                                                       
CONECT   20   10                                                            
CONECT   21    9                                                            
CONECT   22   16   23                                                       
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24                                                            
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0035070
HETATM    1  C1  UNL     1       7.142   0.878   0.292  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.280   0.081  -0.496  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.913   0.035  -0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.417   0.788   0.797  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.075   0.783   1.093  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.226   0.002   0.321  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.715  -0.754  -0.723  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.071  -0.749  -1.022  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.807  -1.508  -1.448  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.406  -1.241  -1.455  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.205   0.032  -2.287  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.193   0.176  -2.424  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.990   0.078  -1.273  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.292   0.548  -1.275  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.079   0.450  -0.136  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.378   0.921  -0.142  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.881   1.500  -1.327  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.605  -0.113   1.030  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.428  -0.182   2.120  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.114  -0.714   3.366  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.310  -0.579   1.025  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.500  -0.487  -0.118  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.121  -0.997  -0.080  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.148  -2.222   0.592  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.791  -0.043   0.589  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.352   0.783   1.432  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.708   1.917   0.328  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.137   0.973  -0.151  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.272   0.475   1.321  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.062   1.412   1.421  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.632   1.356   1.900  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.452  -1.343  -1.841  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.066  -2.099  -1.975  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.683   0.864  -1.748  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.656  -0.084  -3.286  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.679   0.997  -2.195  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.721   0.738  -2.144  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.338   2.400  -1.645  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.980   1.661  -1.275  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.158  -1.820   3.407  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.858  -0.338   4.099  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.078  -0.443   3.714  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.904  -1.029   1.928  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.182  -2.961  -0.067  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    8   32
CONECT    9   10
CONECT   10   11   23   33
CONECT   11   12   34   35
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   15   36
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   24   25
CONECT   24   44
CONECT   25   26   26
END

HMDB0035070
     RDKit          3D
12alpha-Hydroxymunduserone
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.1420    0.8780    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.0815   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.0349   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.7885    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.7834    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.0022    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.7544   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -0.7489   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -1.5077   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -1.2406   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0322   -2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.1763   -2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.0775   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    0.5481   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.4496   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    0.9207   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    1.5002   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -0.1128    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.1821    2.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.7137    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.5786    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.4874   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.9974   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.2216    0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.0427    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7828    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.9166    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    0.9733   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.4748    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    1.4120    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.3557    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.3428   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -2.0990   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    0.8637   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.0841   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    0.9969   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    0.7378   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    2.4004   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802    1.6611   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -1.8198    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3375    4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.4432    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.0286    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.9612   -0.0670 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  8  3  1  0
 23 10  1  0
 25  6  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12a-Hydroxymunduserone	Generator
12Α-hydroxymunduserone	Generator

Chemical Formula

C₁₉H₁₈O₇

Average Molecular Weight

358.342

Monoisotopic Molecular Weight

358.10525293

IUPAC Name

12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

Traditional Name

12a-hydroxymunduserone

CAS Registry Number

66280-24-8

SMILES

COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2

InChI Identifier

InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3

InChI Key

APAWOEBSLLGWDF-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
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
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 (LMPK12060051 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035070)
Cytoplasm (HMDB: HMDB0035070)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035070)

Source

Exogenous

Exogenous (HMDB: HMDB0035070)

Food

Food (HMDB: HMDB0035070)

Vegetable

Root vegetable

Jicama (FooDB: FOOD00509)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0035070)
Fabaceae (HMDB: HMDB0035070)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035070)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °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	0.24 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.65	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.08	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.53 m³·mol⁻¹	ChemAxon
Polarizability	36.13 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
DarkChem	[M+H]+	185.114	31661259
DarkChem	[M-H]-	184.52	31661259
DeepCCS	[M+H]+	185.341	30932474
DeepCCS	[M-H]-	182.983	30932474
DeepCCS	[M-2H]-	216.797	30932474
DeepCCS	[M+Na]+	192.025	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.78 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2328.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	506.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	593.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1061.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	463.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1464.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	292.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	41.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12alpha-Hydroxymunduserone	COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2	4588.1	Standard polar	33892256
12alpha-Hydroxymunduserone	COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2	3053.3	Standard non polar	33892256
12alpha-Hydroxymunduserone	COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2	2865.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12alpha-Hydroxymunduserone,1TMS,isomer #1	COC1=CC=C2C(=O)C3(O[Si](C)(C)C)C4=CC(OC)=C(OC)C=C4OCC3OC2=C1	2913.9	Semi standard non polar	33892256
12alpha-Hydroxymunduserone,1TBDMS,isomer #1	COC1=CC=C2C(=O)C3(O[Si](C)(C)C(C)(C)C)C4=CC(OC)=C(OC)C=C4OCC3OC2=C1	3153.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-Hydroxymunduserone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-0904000000-cf2499ece1ea08af4bcf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-Hydroxymunduserone GC-MS (1 TMS) - 70eV, Positive	splash10-0gi9-6903600000-3491124f65f968aa812e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-Hydroxymunduserone 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-Hydroxymunduserone 10V, Positive-QTOF	splash10-0a4i-0009000000-442152adfe24223e3d64	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Positive-QTOF	splash10-0pb9-0429000000-2c602cbd9e1de222b596	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Positive-QTOF	splash10-0uki-2900000000-39adfadf04ddc1de448a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 10V, Negative-QTOF	splash10-0a4i-0009000000-99c28e807d2e56358f72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Negative-QTOF	splash10-0a4i-0129000000-f7d80f31b8f0a6eeed18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Negative-QTOF	splash10-000b-2922000000-2941848f4efb71385149	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 10V, Negative-QTOF	splash10-0a4i-0009000000-f52033267e0ba5a1ec2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Negative-QTOF	splash10-0a4i-0239000000-e98f8ce7a9793417e451	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Negative-QTOF	splash10-052r-1953000000-e6f34babec2a244dc4d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 10V, Positive-QTOF	splash10-0a4i-0009000000-0bfcdd2d492174763262	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 20V, Positive-QTOF	splash10-0a4i-0339000000-aedd56d9baf1ddaad706	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-Hydroxymunduserone 40V, Positive-QTOF	splash10-0uki-0952000000-7dc313ec1069ea114325	2021-09-24	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

FDB013694

KNApSAcK ID

C00009580

Chemspider ID

24842959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14427372

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-Hydroxymunduserone (HMDB0035070)

MOL for HMDB0035070 (12alpha-Hydroxymunduserone)

3D MOL for HMDB0035070 (12alpha-Hydroxymunduserone)

3D SDF for HMDB0035070 (12alpha-Hydroxymunduserone)

3D-SDF for HMDB0035070 (12alpha-Hydroxymunduserone)

PDB for HMDB0035070 (12alpha-Hydroxymunduserone)

3D PDB for HMDB0035070 (12alpha-Hydroxymunduserone)

SMILES for HMDB0035070 (12alpha-Hydroxymunduserone)

INCHI for HMDB0035070 (12alpha-Hydroxymunduserone)

Structure for HMDB0035070 (12alpha-Hydroxymunduserone)

3D Structure for HMDB0035070 (12alpha-Hydroxymunduserone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra