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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:16:27 UTC

Update Date

2021-09-23 19:16:27 UTC

HMDB ID

HMDB0302631

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calotropenol acetate

Description

Calotropenol acetate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Calotropenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Calotropenol acetate can be found in fig, which makes calotropenol acetate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241223322D          

 34 38  0  0  0  0            999 V2000
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M  END

HMDB0302631
     RDKit          3D
Calotropenol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241223322D          

 34 38  0  0  0  0            999 V2000
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   -1.4113    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -3.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -4.3103    0.0000 C   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  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302631

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3

> <INCHI_KEY>
OEKBQFGXHADTCO-UHFFFAOYSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.7541

> <EXACT_MASS>
468.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.4882054240818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
7.889171891333334

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816438925

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
140.05980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-hexadecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302631
     RDKit          3D
Calotropenol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.4080    2.3061    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    1.0584    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951    0.6325    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    1.7561    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.3191   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -1.5294   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.2930   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -2.4563    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.4795   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.7489   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    0.0491   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.4670   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.0907    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.0838    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    1.0991    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.0438    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.3354    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.3032    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.9531    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.5123    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.5351   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -0.5643    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -1.0227    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -1.0394    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -1.4485   -1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.8537   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.7643    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    1.3036   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.9187   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.4142   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.4148   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.5109   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.0125   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -0.0312    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2731    2.9868   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    2.7851   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    0.0497    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    2.5298    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0632    2.1775   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    1.3405    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3226   -0.5903   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    0.2140   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395   -2.0429    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -2.2575   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -3.0910    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -2.0771    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -3.1485    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -2.6020   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -1.3093   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.4450   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.0627   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.6534   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    2.2298   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    1.6285   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.8951    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    2.1337    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.8211    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    2.1132    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.0104    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.7864    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.8484    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    2.2821    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.6323    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -1.7290    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.8057    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.9961   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -2.3563    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -0.9486   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986   -2.0699    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586   -0.4016    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -0.7183    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    1.4669    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    2.8551    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.6919   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    0.4278   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    1.8344   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.0353   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    2.0310   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.2998   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.1494   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.1373   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.4716   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -2.5091   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.2581    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -2.5073   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.3210    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34  2  1  0
 34  7  1  0
 32 11  1  0
 32 16  1  0
 29 17  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  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      -2.919   0.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.352   1.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.350  -0.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.350  -1.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.925  -2.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.213  -1.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.779  -0.783   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.072   0.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.210   1.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.352   2.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072   3.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.071   4.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.352   5.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.634   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.925   7.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.355   8.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.494   7.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.919   7.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.923  -5.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.210  -3.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.777  -3.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.494  -2.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.494  -3.487   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.071  -4.201   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.213  -5.767   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.919   2.634   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.210   2.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.350   3.631   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.492   4.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.210   5.768   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.634   6.622   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.919  -5.767   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.494  -6.478   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.494  -8.046   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8   22                                             
CONECT    7    6                                                            
CONECT    8    2    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13                                                            
CONECT   15   16   30                                                       
CONECT   16   15   17                                                       
CONECT   17   13   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    5   19   21   24                                             
CONECT   21   20                                                            
CONECT   22    6   23                                                       
CONECT   23   22   24                                                       
CONECT   24   20   23   25                                                  
CONECT   25   24   33                                                       
CONECT   26   27                                                            
CONECT   27    2   11   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   12   15   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   25   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0302631
HETATM    1  C1  UNL     1      -4.408   2.306   0.029  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.535   1.058   0.358  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.995   0.632   0.509  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.947   1.756   0.456  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.263  -0.319  -0.640  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.451  -1.529  -0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.977  -1.293  -0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.623  -2.456   0.839  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.262  -1.480  -1.414  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.027  -0.749  -1.705  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.394   0.049  -0.606  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.253   1.467  -1.141  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.182   0.091   0.646  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.610   1.084   1.602  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.145   1.099   1.709  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.633   0.044   0.942  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.109   0.335   0.887  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.557   1.303   1.975  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.892  -0.953   1.160  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.636  -1.512   0.026  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.677  -0.535  -0.483  1.00  0.00           C  
HETATM   22  O1  UNL     1       5.808  -0.564   0.389  1.00  0.00           O  
HETATM   23  C22 UNL     1       7.039  -1.023   0.026  1.00  0.00           C  
HETATM   24  C23 UNL     1       8.209  -1.039   0.969  1.00  0.00           C  
HETATM   25  O2  UNL     1       7.226  -1.448  -1.124  1.00  0.00           O  
HETATM   26  C24 UNL     1       4.102   0.854  -0.586  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.947   1.764   0.246  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.410   1.304  -2.029  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.615   0.919  -0.404  1.00  0.00           C  
HETATM   30  C28 UNL     1       1.973   0.414  -1.630  1.00  0.00           C  
HETATM   31  C29 UNL     1       0.776  -0.415  -1.550  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.005  -0.511  -0.271  1.00  0.00           C  
HETATM   33  C31 UNL     1      -0.204  -2.013  -0.043  1.00  0.00           C  
HETATM   34  C32 UNL     1      -3.641  -0.031   0.624  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.273   2.987  -0.126  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.467   2.785  -0.113  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.106   0.050   1.454  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.690   2.530   1.221  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.063   2.177  -0.551  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.950   1.341   0.767  1.00  0.00           H  
HETATM   41  H7  UNL     1      -7.323  -0.590  -0.591  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.024   0.214  -1.566  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.939  -2.043   0.513  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.529  -2.258  -1.202  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.856  -3.091   0.389  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.307  -2.077   1.823  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.515  -3.148   0.965  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.122  -2.602  -1.515  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.045  -1.309  -2.221  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.330  -1.445  -2.241  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.273  -0.063  -2.592  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.191   1.653  -1.743  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.197   2.230  -0.387  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.452   1.628  -1.847  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.871  -0.895   1.167  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.945   2.134   1.490  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.165   0.821   2.571  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.296   2.113   1.473  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.004   1.010   2.834  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.602  -0.786   1.734  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.353   0.848   2.645  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.927   2.282   1.544  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.829   1.632   2.690  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.220  -1.729   1.591  1.00  0.00           H  
HETATM   65  H31 UNL     1       3.654  -0.806   1.987  1.00  0.00           H  
HETATM   66  H32 UNL     1       3.084  -1.996  -0.777  1.00  0.00           H  
HETATM   67  H33 UNL     1       4.256  -2.356   0.469  1.00  0.00           H  
HETATM   68  H34 UNL     1       5.039  -0.949  -1.446  1.00  0.00           H  
HETATM   69  H35 UNL     1       8.299  -2.070   1.373  1.00  0.00           H  
HETATM   70  H36 UNL     1       7.959  -0.402   1.867  1.00  0.00           H  
HETATM   71  H37 UNL     1       9.137  -0.718   0.488  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.162   1.467   1.260  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.721   2.855   0.092  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.975   1.692  -0.248  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.608   0.428  -2.697  1.00  0.00           H  
HETATM   76  H42 UNL     1       5.412   1.834  -2.081  1.00  0.00           H  
HETATM   77  H43 UNL     1       3.707   2.035  -2.409  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.393   2.031  -0.310  1.00  0.00           H  
HETATM   79  H45 UNL     1       1.833   1.300  -2.335  1.00  0.00           H  
HETATM   80  H46 UNL     1       2.739  -0.149  -2.262  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.132  -0.137  -2.446  1.00  0.00           H  
HETATM   82  H48 UNL     1       1.046  -1.472  -1.889  1.00  0.00           H  
HETATM   83  H49 UNL     1      -0.910  -2.509  -0.673  1.00  0.00           H  
HETATM   84  H50 UNL     1      -0.452  -2.258   1.009  1.00  0.00           H  
HETATM   85  H51 UNL     1       0.827  -2.507  -0.163  1.00  0.00           H  
HETATM   86  H52 UNL     1      -3.903  -0.321   1.729  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   34
CONECT    3    4    5   37
CONECT    4   38   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   34
CONECT    8   45   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   13   32
CONECT   12   52   53   54
CONECT   13   14   34   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   32   60
CONECT   17   18   19   29
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   26   68
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   69   70   71
CONECT   26   27   28   29
CONECT   27   72   73   74
CONECT   28   75   76   77
CONECT   29   30   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33
CONECT   33   83   84   85
CONECT   34   86
END

HMDB0302631
     RDKit          3D
Calotropenol acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.4080    2.3061    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    1.0584    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951    0.6325    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    1.7561    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -0.3191   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512   -1.5294   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.2930   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -2.4563    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.4795   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.7489   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    0.0491   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.4670   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.0907    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.0838    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    1.0991    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.0438    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.3354    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.3032    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.9531    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.5123    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.5351   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -0.5643    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -1.0227    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087   -1.0394    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -1.4485   -1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.8537   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.7643    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    1.3036   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    0.9187   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.4142   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.4148   -1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.5109   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.0125   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -0.0312    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2731    2.9868   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    2.7851   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    0.0497    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    2.5298    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0632    2.1775   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    1.3405    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3226   -0.5903   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    0.2140   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395   -2.0429    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290   -2.2575   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -3.0910    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -2.0771    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155   -3.1485    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -2.6020   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -1.3093   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.4450   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.0627   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.6534   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    2.2298   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    1.6285   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.8951    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    2.1337    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.8211    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    2.1132    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.0104    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.7864    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.8484    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    2.2821    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.6323    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -1.7290    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.8057    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.9961   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -2.3563    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -0.9486   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2986   -2.0699    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586   -0.4016    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -0.7183    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    1.4669    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    2.8551    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    1.6919   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    0.4278   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    1.8344   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.0353   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    2.0310   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.2998   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.1494   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.1373   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -1.4716   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -2.5091   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.2581    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -2.5073   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.3210    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34  2  1  0
 34  7  1  0
 32 11  1  0
 32 16  1  0
 29 17  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
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 34 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4,6a,6b,8a,11,14b-Heptamethyl-12-methylidene-docosahydropicen-3-yl acetic acid	Generator
Calotropenol acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₂

Average Molecular Weight

468.7541

Monoisotopic Molecular Weight

468.396730908

IUPAC Name

4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate

Traditional Name

4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-hexadecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C

InChI Identifier

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3

InChI Key

OEKBQFGXHADTCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fig (FooDB: FOOD00081)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.09	ALOGPS
logP	7.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.06 m³·mol⁻¹	ChemAxon
Polarizability	58.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	224.884	32859911
AllCCS	[M+H-H2O]+	223.324	32859911
AllCCS	[M+Na]+	226.721	32859911
AllCCS	[M+NH4]+	226.314	32859911
AllCCS	[M-H]-	215.939	32859911
AllCCS	[M+Na-2H]-	218.224	32859911
AllCCS	[M+HCOO]-	220.888	32859911
DeepCCS	[M-2H]-	250.268	30932474
DeepCCS	[M+Na]+	225.496	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 - Calotropenol acetate 10V, Positive-QTOF	splash10-016r-0000900000-10a48be2d67c59d71bee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Positive-QTOF	splash10-0ar0-2233900000-c6c14e0f16c122a8cd95	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Positive-QTOF	splash10-0fur-2329300000-b3bfa780870889e2a2c1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 10V, Negative-QTOF	splash10-016r-0000900000-4da20c266f63a860c637	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Negative-QTOF	splash10-00or-2000900000-d5fa8dbfaca65a279f25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Negative-QTOF	splash10-0a4i-5001900000-256e9644c8f62cb558bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 10V, Positive-QTOF	splash10-0aor-0011900000-cf314ee9b35c3a1db0da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Positive-QTOF	splash10-0pvi-0390300000-02b145658b56b0508d90	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Positive-QTOF	splash10-0abi-0950000000-8e7a8fa29cf1738ecf92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 10V, Negative-QTOF	splash10-0aor-9000800000-3a0a03305d8a497fa6a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 20V, Negative-QTOF	splash10-0a4i-9000200000-0ff751c763f70560bd1f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calotropenol acetate 40V, Negative-QTOF	splash10-014i-5000900000-2b34559830f764f88a14	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

FDB005460

KNApSAcK ID

Not Available

Chemspider ID

95639920

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 Calotropenol acetate (HMDB0302631)

MOL for HMDB0302631 (Calotropenol acetate)

3D MOL for HMDB0302631 (Calotropenol acetate)

3D SDF for HMDB0302631 (Calotropenol acetate)

3D-SDF for HMDB0302631 (Calotropenol acetate)

PDB for HMDB0302631 (Calotropenol acetate)

3D PDB for HMDB0302631 (Calotropenol acetate)

SMILES for HMDB0302631 (Calotropenol acetate)

INCHI for HMDB0302631 (Calotropenol acetate)

Structure for HMDB0302631 (Calotropenol acetate)

3D Structure for HMDB0302631 (Calotropenol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra