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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:14:17 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041547

Secondary Accession Numbers

HMDB41547

Metabolite Identification

Common Name

Hovenidulcigenin B

Description

Hovenidulcigenin B belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review a small amount of articles have been published on Hovenidulcigenin B.

Structure

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


  Mrv0541 02241210502D          

 39 43  0  0  0  0            999 V2000
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   -2.8300   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0041547
     RDKit          3D
Hovenidulcigenin B
 89 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210502D          

 39 43  0  0  0  0            999 V2000
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    1.4515    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    2.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    3.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -2.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041547

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C11COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h18-19,21-26,34H,8-17H2,1-7H3

> <INCHI_KEY>
MXWZRFQGLOGOMW-UHFFFAOYSA-N

> <FORMULA>
C32H50O7

> <MOLECULAR_WEIGHT>
546.7352

> <EXACT_MASS>
546.355653954

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.462186527223544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{7'-hydroxy-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl}-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.519267604666665

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017056

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351210223692923

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
145.48280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{7'-hydroxy-4'b,8',8',10'a-tetramethyl-5-oxo-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl}-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041547
     RDKit          3D
Hovenidulcigenin B
 89 93  0  0  0  0  0  0  0  0999 V2000
    4.3784   -4.6756    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -3.5046    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -3.5817   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -2.3025    1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.0698    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.3290    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    1.0450    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    1.6930    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    2.8590   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    3.2017   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    2.2876   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.8282   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.0274   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.3881    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -0.1146    2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.8369    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.1488    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    1.0841    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.2072    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.9444    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    1.9929   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    1.6964    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    2.0634    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    1.8261   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    1.9731   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    0.4330   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4160   -0.4418   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.3949   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -0.0810   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.2076   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.0881   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.9670    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -2.2581    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -1.0343   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -2.4809   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -2.4362   -1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -1.2506   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -1.0474   -3.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.2717   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -5.4658    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -4.4058    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -5.1467    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -1.2898   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -0.9123   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.4057    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    1.7238    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    2.0629    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.9803   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    3.6952   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    3.4114   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950    4.1967   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    2.4775   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.6622    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.9534    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -0.5547    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -0.6433    3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -1.8013    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -0.3634    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.8270    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.6141    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.8458    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.1667    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    2.1452   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.0371   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.8614   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    2.5875    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    1.0457    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    1.5590    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774    3.1636    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    2.5975   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503    2.2702   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460   -1.5009   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -0.3199    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3239   -0.1036   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.5478   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    0.5506   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    1.2032   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -0.5874    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -2.2035   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.1564   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.2302   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.9788   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.9680    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.7380    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.9648    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -3.0799   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -3.0462    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.2488   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.5220   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 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
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 13  7  1  0
 34 16  1  0
 32 19  1  0
 39 34  1  0
 29 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
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 24 70  1  0
 25 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
 35 86  1  0
 35 87  1  0
 39 88  1  0
 39 89  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.616  -2.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.616  -3.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.283  -4.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.952  -3.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.952  -2.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.283  -1.256   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.620  -4.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.289  -3.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.289  -2.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.620  -1.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.038  -1.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.038   0.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.289   1.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.620   0.277   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.208  -2.789   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.716  -3.102   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.478  -1.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.438  -0.627   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.374   1.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.374   2.589   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.709   3.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.045   2.589   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.045   1.048   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.509   0.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.410   1.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.509   3.059   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.987  -0.891   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.951   1.821   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.038   3.359   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.038   4.900   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.297   5.671   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.374   5.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.709   0.277   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.009  -1.592   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.289  -0.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.952  -0.483   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.951  -4.335   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.053  -5.671   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.512  -5.671   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   36                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   35                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   18                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   11   17                                                       
CONECT   19   12   20   33                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   28                                                  
CONECT   26   22   25                                                       
CONECT   27   24                                                            
CONECT   28   25                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19                                                            
CONECT   34   17                                                            
CONECT   35    9                                                            
CONECT   36    5                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0041547
HETATM    1  C1  UNL     1       4.378  -4.676   1.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.974  -3.505   0.668  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.763  -3.582  -0.544  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.834  -2.303   1.278  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.465  -1.070   0.710  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.770  -0.329   0.652  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.706   1.045   0.076  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.083   1.693   0.063  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.820   2.859  -0.897  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.013   3.202  -1.721  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.775   2.288  -1.785  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.268   2.828  -2.821  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.408   1.027  -1.310  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.323  -0.388   1.325  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.632  -0.115   2.786  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.946  -0.837   1.236  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.124   0.149   2.048  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.705   1.084   1.184  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.822   0.207   0.722  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.978   0.944   0.090  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.637   1.993  -0.879  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.639   1.696   1.272  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.050   2.063   1.017  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.565   1.826  -0.359  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.973   1.973  -0.279  1.00  0.00           O  
HETATM   26  C21 UNL     1      -5.276   0.433  -0.865  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.416  -0.442  -0.300  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.472   0.395  -2.343  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.000  -0.081  -0.340  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.417  -1.208  -1.168  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.917  -1.088  -1.306  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.266  -0.967   0.042  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.660  -2.258   0.787  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.253  -1.034  -0.060  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.534  -2.481  -0.499  1.00  0.00           C  
HETATM   36  O6  UNL     1       1.185  -2.436  -1.727  1.00  0.00           O  
HETATM   37  C31 UNL     1       0.831  -1.251  -2.338  1.00  0.00           C  
HETATM   38  O7  UNL     1       0.651  -1.047  -3.589  1.00  0.00           O  
HETATM   39  C32 UNL     1       0.707  -0.272  -1.223  1.00  0.00           C  
HETATM   40  H1  UNL     1       3.601  -5.466   1.450  1.00  0.00           H  
HETATM   41  H2  UNL     1       4.492  -4.406   2.562  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.307  -5.147   1.078  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.275  -1.290  -0.359  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.424  -0.912  -0.062  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.372  -0.406   1.582  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.962   1.724   0.536  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.334   2.063   1.069  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.793   0.980  -0.357  1.00  0.00           H  
HETATM   49  H10 UNL     1       5.436   3.695  -0.285  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.737   3.411  -2.796  1.00  0.00           H  
HETATM   51  H12 UNL     1       7.395   4.197  -1.349  1.00  0.00           H  
HETATM   52  H13 UNL     1       7.825   2.478  -1.696  1.00  0.00           H  
HETATM   53  H14 UNL     1       2.303   0.662   0.869  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.724   0.953   3.046  1.00  0.00           H  
HETATM   55  H16 UNL     1       3.597  -0.555   3.109  1.00  0.00           H  
HETATM   56  H17 UNL     1       1.892  -0.643   3.459  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.871  -1.801   1.821  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.557  -0.363   2.769  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.729   0.827   2.665  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.126   1.614   0.453  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.154   1.846   1.865  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.264  -0.167   1.706  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.521   2.145  -0.904  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.988   3.037  -0.609  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.933   1.861  -1.915  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.020   2.588   1.517  1.00  0.00           H  
HETATM   67  H28 UNL     1      -3.581   1.046   2.189  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.731   1.559   1.735  1.00  0.00           H  
HETATM   69  H30 UNL     1      -5.177   3.164   1.227  1.00  0.00           H  
HETATM   70  H31 UNL     1      -5.273   2.598  -1.109  1.00  0.00           H  
HETATM   71  H32 UNL     1      -7.350   2.270  -1.127  1.00  0.00           H  
HETATM   72  H33 UNL     1      -6.246  -1.501  -0.580  1.00  0.00           H  
HETATM   73  H34 UNL     1      -6.497  -0.320   0.795  1.00  0.00           H  
HETATM   74  H35 UNL     1      -7.324  -0.104  -0.840  1.00  0.00           H  
HETATM   75  H36 UNL     1      -5.972  -0.548  -2.698  1.00  0.00           H  
HETATM   76  H37 UNL     1      -4.614   0.551  -2.978  1.00  0.00           H  
HETATM   77  H38 UNL     1      -6.218   1.203  -2.608  1.00  0.00           H  
HETATM   78  H39 UNL     1      -4.247  -0.587   0.651  1.00  0.00           H  
HETATM   79  H40 UNL     1      -3.769  -2.203  -0.839  1.00  0.00           H  
HETATM   80  H41 UNL     1      -3.803  -1.156  -2.234  1.00  0.00           H  
HETATM   81  H42 UNL     1      -1.769  -0.230  -1.984  1.00  0.00           H  
HETATM   82  H43 UNL     1      -1.591  -1.979  -1.878  1.00  0.00           H  
HETATM   83  H44 UNL     1      -2.212  -2.968   0.179  1.00  0.00           H  
HETATM   84  H45 UNL     1      -0.825  -2.738   1.290  1.00  0.00           H  
HETATM   85  H46 UNL     1      -2.374  -1.965   1.616  1.00  0.00           H  
HETATM   86  H47 UNL     1      -0.378  -3.080  -0.666  1.00  0.00           H  
HETATM   87  H48 UNL     1       1.075  -3.046   0.289  1.00  0.00           H  
HETATM   88  H49 UNL     1       1.674   0.249  -1.149  1.00  0.00           H  
HETATM   89  H50 UNL     1       0.046   0.522  -1.623  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   43
CONECT    6    7   44   45
CONECT    7    8   13   46
CONECT    8    9   47   48
CONECT    9   10   11   49
CONECT   10   50   51   52
CONECT   11   12   12   13
CONECT   14   15   16   53
CONECT   15   54   55   56
CONECT   16   17   34   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   32   62
CONECT   20   21   22   29
CONECT   21   63   64   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26   70
CONECT   25   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   34
CONECT   33   83   84   85
CONECT   34   35   39
CONECT   35   36   86   87
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   88   89
END

HMDB0041547
     RDKit          3D
Hovenidulcigenin B
 89 93  0  0  0  0  0  0  0  0999 V2000
    4.3784   -4.6756    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -3.5046    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -3.5817   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -2.3025    1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.0698    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.3290    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    1.0450    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    1.6930    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    2.8590   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    3.2017   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    2.2876   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.8282   -2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.0274   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.3881    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -0.1146    2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.8369    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    0.1488    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    1.0841    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.2072    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.9444    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    1.9929   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    1.6964    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    2.0634    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    1.8261   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    1.9731   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764    0.4330   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4160   -0.4418   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.3949   -2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -0.0810   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.2076   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.0881   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.9670    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -2.2581    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -1.0343   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -2.4809   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -2.4362   -1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -1.2506   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -1.0474   -3.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.2717   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -5.4658    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -4.4058    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -5.1467    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -1.2898   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -0.9123   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.4057    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    1.7238    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    2.0629    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.9803   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    3.6952   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    3.4114   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950    4.1967   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    2.4775   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.6622    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.9534    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -0.5547    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -0.6433    3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -1.8013    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -0.3634    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.8270    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.6141    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.8458    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.1667    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    2.1452   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.0371   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    1.8614   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    2.5875    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    1.0457    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    1.5590    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774    3.1636    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    2.5975   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503    2.2702   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460   -1.5009   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -0.3199    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3239   -0.1036   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.5478   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    0.5506   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    1.2032   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -0.5874    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -2.2035   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.1564   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.2302   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.9788   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -2.9680    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.7380    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -1.9648    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -3.0799   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -3.0462    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.2488   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.5220   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 36 37  1  0
 37 38  2  0
 37 39  1  0
 13  7  1  0
 34 16  1  0
 32 19  1  0
 39 34  1  0
 29 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
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 28 75  1  0
 28 76  1  0
 28 77  1  0
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 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
 35 86  1  0
 35 87  1  0
 39 88  1  0
 39 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{7'-hydroxy-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl}-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetic acid	HMDB

Chemical Formula

C₃₂H₅₀O₇

Average Molecular Weight

546.7352

Monoisotopic Molecular Weight

546.355653954

IUPAC Name

3-{7'-hydroxy-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl}-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate

Traditional Name

3-{7'-hydroxy-4'b,8',8',10'a-tetramethyl-5-oxo-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl}-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate

CAS Registry Number

182173-50-8

SMILES

CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C11COC(=O)C1

InChI Identifier

InChI=1S/C32H50O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h18-19,21-26,34H,8-17H2,1-7H3

InChI Key

MXWZRFQGLOGOMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Abeoabietane diterpenoid
Diterpenoid
Phenanthrene
Tricarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041547)

Source

Endogenous

Endogenous (HMDB: HMDB0041547)

Animal

Animal (HMDB: HMDB0041547)

Exogenous

Food

Food (HMDB: HMDB0041547)

Exogenous (HMDB: HMDB0041547)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041547)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041547)

Lipid metabolism pathway (HMDB: HMDB0041547)

Cellular process

Cell signaling (HMDB: HMDB0041547)

Biochemical process

Lipid transport (HMDB: HMDB0041547)

Role

Biological role

Energy source (HMDB: HMDB0041547)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041547)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 208 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.022 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00069 g/L	ALOGPS
logP	4.49	ALOGPS
logP	4.52	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.48 m³·mol⁻¹	ChemAxon
Polarizability	61.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.519	31661259
DarkChem	[M-H]-	218.807	31661259
DeepCCS	[M-2H]-	255.504	30932474
DeepCCS	[M+Na]+	230.928	30932474
AllCCS	[M+H]+	227.4	32859911
AllCCS	[M+H-H2O]+	226.0	32859911
AllCCS	[M+NH4]+	228.6	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	223.3	32859911
AllCCS	[M+Na-2H]-	226.5	32859911
AllCCS	[M+HCOO]-	230.1	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.	9.18 minutes	32390414
Predicted by Siyang on May 30, 2022	20.7466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3807.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	263.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	618.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	906.4 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	1030.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1593.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	705.4 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	2181.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	172.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	304.0 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hovenidulcigenin B	CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C11COC(=O)C1	3682.0	Standard polar	33892256
Hovenidulcigenin B	CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C11COC(=O)C1	3800.7	Standard non polar	33892256
Hovenidulcigenin B	CC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C11COC(=O)C1	4460.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hovenidulcigenin B,1TMS,isomer #1	CC(=O)OC(CC1CC(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3CCC2(C)C12COC(=O)C2	4197.4	Semi standard non polar	33892256
Hovenidulcigenin B,1TBDMS,isomer #1	CC(=O)OC(CC1CC(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC2(C)C12COC(=O)C2	4428.8	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 - Hovenidulcigenin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8c-3045980000-d7dbba61995400a7930c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcigenin B GC-MS (1 TMS) - 70eV, Positive	splash10-0zml-4020493000-fdc4f93d4930a36543c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcigenin B GC-MS ("Hovenidulcigenin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenidulcigenin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	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 - Hovenidulcigenin B 10V, Positive-QTOF	splash10-002k-0000790000-2114f1a47cbdad545fe9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 20V, Positive-QTOF	splash10-05ra-0001930000-7099133794718aa495b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 40V, Positive-QTOF	splash10-00b9-3109510000-2e08ca81970183c4aa29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 10V, Negative-QTOF	splash10-0f6t-1000190000-be352717330e1706eeee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 20V, Negative-QTOF	splash10-0zg1-3000790000-b6496d41f9c240c79d8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 40V, Negative-QTOF	splash10-0a4i-7000910000-190a34ba0edacf152923	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 10V, Positive-QTOF	splash10-000i-0000970000-1ee48fd7bc3d1ad23528	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 20V, Positive-QTOF	splash10-0a4r-0101950000-c4f61206374db8eca2d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 40V, Positive-QTOF	splash10-03dr-1954300000-ccf2c4c26ad4f2346bc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 10V, Negative-QTOF	splash10-0a4j-7000090000-7287892efa05a92a734a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 20V, Negative-QTOF	splash10-0a4i-9000230000-3497d7c2d49b34d58e7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenidulcigenin B 40V, Negative-QTOF	splash10-0a4i-9000200000-45b067cd4831e6870bdd	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB021530

KNApSAcK ID

Not Available

Chemspider ID

35015201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85245053

PDB ID

Not Available

ChEBI ID

168290

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Hovenidulcigenin B (HMDB0041547)

MOL for HMDB0041547 (Hovenidulcigenin B)

3D MOL for HMDB0041547 (Hovenidulcigenin B)

3D SDF for HMDB0041547 (Hovenidulcigenin B)

3D-SDF for HMDB0041547 (Hovenidulcigenin B)

PDB for HMDB0041547 (Hovenidulcigenin B)

3D PDB for HMDB0041547 (Hovenidulcigenin B)

SMILES for HMDB0041547 (Hovenidulcigenin B)

INCHI for HMDB0041547 (Hovenidulcigenin B)

Structure for HMDB0041547 (Hovenidulcigenin B)

3D Structure for HMDB0041547 (Hovenidulcigenin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra