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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:25:45 UTC

Update Date

2021-09-23 22:25:46 UTC

HMDB ID

HMDB0302993

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Polypodine B

Description

Polypodine b belongs to hydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing at least hydroxyl group. Polypodine b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Polypodine b can be found in lambsquarters and spinach, which makes polypodine b a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223342D          

 35 38  0  0  0  0            999 V2000
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   -3.1757   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3715    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
M  END

HMDB0302993
     RDKit          3D
Polypodine B
 79 82  0  0  0  0  0  0  0  0999 V2000
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 35 79  1  0
M  END


  Mrv0541 02241223342D          

 35 38  0  0  0  0            999 V2000
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  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302993

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3

> <INCHI_KEY>
GMFLGNRCCFYOKL-UHFFFAOYSA-N

> <FORMULA>
C27H44O8

> <MOLECULAR_WEIGHT>
496.6335

> <EXACT_MASS>
496.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.38480736910775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.21035692433333392

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.313241793727904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.492165081172022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627423734269491

> <JCHEM_POLAR_SURFACE_AREA>
158.68

> <JCHEM_REFRACTIVITY>
130.23219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302993
     RDKit          3D
Polypodine B
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.4171    2.1072    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.6435    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    0.0211   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.0696    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.6069   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.7694   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.7724   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.1330   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.1981   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.8183    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.1530    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -0.6349   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -2.1402   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -2.2259   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -1.1759    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.5569    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.9088    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -1.3348    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -1.0929    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -1.0161    2.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712   -0.9410    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -2.0927   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180   -0.6945    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    0.6976    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500    0.7996    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767    1.7740    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641    2.3673   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.3915    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.2023   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.3464   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.2274   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.8820   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.6010   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.0007   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.0488    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    2.5672    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    2.7079   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071    2.2114    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -0.9514   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -0.1816   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.6819   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    0.7247    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.3056    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    1.0644   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -1.2344   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -1.4418    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -1.8326   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.7473   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.4214    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.4373    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.9109    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    1.4475    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.4481   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -2.6531   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -2.6165    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.8978   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -3.2370   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -2.5081    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.8340    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -2.0604   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -1.0841   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -1.3715    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870    0.9031    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    1.3660    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    2.6143    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    3.3174   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    2.2919    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    1.0720    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    1.2646   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    0.2215   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.5121   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.9920   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    1.0812   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.8612   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0009   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.5864   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3557    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.7321    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    2.0155    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 12  1  0
 34 15  1  0
 31 17  1  0
 29 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  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  O   UNK     0      -7.315   0.692   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.928  -0.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.697   0.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.311   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.232   1.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.232   3.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.693   3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.231   2.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.771   2.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.387   0.847   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.621   3.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.081   3.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.465   2.387   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.388   1.154   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.002  -3.157   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.235  -2.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.157  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.617  -1.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.693  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.693   0.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.538   0.078   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.235  -3.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.158  -4.851   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.697  -6.391   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.465   2.387   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.771   3.772   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.315   6.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.545   5.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.777   4.234   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.158   5.928   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.777  -5.314   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.545  -4.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.698  -2.849   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.775  -1.617   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.315  -1.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   20   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   13   26                                             
CONECT   10    9                                                            
CONECT   11   12   28                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   22   34                                             
CONECT   17    4   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    5    8   19   21                                             
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   28                                                            
CONECT   28   11   27   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   32                                                            
CONECT   32   23   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34    2   16   33   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0302993
HETATM    1  C1  UNL     1       7.417   2.107   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.046   0.643   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.054   0.021  -0.451  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.106   0.070   1.762  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.648   0.607  -0.087  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.135  -0.769  -0.283  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.785  -0.772  -0.870  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.742  -0.133  -2.117  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.661  -0.198  -0.035  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.873  -0.818   1.343  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.792   1.153   0.140  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.345  -0.635  -0.589  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.174  -2.140  -0.575  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.363  -2.226  -0.718  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.737  -1.176   0.307  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.210  -1.557   1.539  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.174  -0.909   0.362  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.815  -1.335   1.477  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.247  -1.093   1.576  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.837  -1.016   2.673  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.971  -0.941   0.263  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.722  -2.093  -0.467  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.418  -0.695   0.467  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.814   0.698   0.777  1.00  0.00           C  
HETATM   25  O7  UNL     1      -7.150   0.800   2.143  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.877   1.774   0.442  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.164   2.367  -0.801  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.419   1.391   0.407  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.261   0.202  -0.472  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.955   0.346  -1.806  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.846  -0.227  -0.735  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.018   0.882  -1.272  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.585   0.601  -1.443  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.101   0.001  -0.201  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.036   1.049   0.832  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.900   2.567   1.526  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.130   2.708  -0.231  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.507   2.211   0.800  1.00  0.00           H  
HETATM   39  H4  UNL     1       8.379  -0.951  -0.037  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.586  -0.182  -1.452  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.936   0.682  -0.600  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.898   0.725   2.463  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.053   1.306   0.484  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.764   1.064  -1.114  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.814  -1.234  -1.068  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.272  -1.442   0.586  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.432  -1.833  -1.113  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.870  -0.747  -2.867  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.894  -0.421   1.652  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.201  -0.437   2.110  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.011  -1.911   1.314  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.764   1.448   1.084  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.471  -0.448  -1.723  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.649  -2.653  -1.439  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.374  -2.617   0.384  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.697  -1.898  -1.703  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.715  -3.237  -0.448  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.403  -2.508   1.677  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.291  -1.834   2.267  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.304  -2.060  -1.265  1.00  0.00           H  
HETATM   61  H26 UNL     1      -6.956  -1.084  -0.448  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.765  -1.372   1.290  1.00  0.00           H  
HETATM   63  H28 UNL     1      -7.787   0.903   0.238  1.00  0.00           H  
HETATM   64  H29 UNL     1      -7.945   1.366   2.286  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.957   2.614   1.185  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.912   3.317  -0.826  1.00  0.00           H  
HETATM   67  H32 UNL     1      -3.874   2.292   0.129  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.157   1.072   1.453  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.655   1.265  -2.339  1.00  0.00           H  
HETATM   70  H35 UNL     1      -6.041   0.221  -1.720  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.592  -0.512  -2.437  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.928  -0.992  -1.570  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.417   1.081  -2.318  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.131   1.861  -0.770  1.00  0.00           H  
HETATM   75  H40 UNL     1      -0.308   0.001  -2.330  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.050   1.586  -1.588  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.064   1.356   0.862  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.189   0.732   1.883  1.00  0.00           H  
HETATM   79  H44 UNL     1       0.520   2.016   0.568  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    5
CONECT    3   39   40   41
CONECT    4   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8    9   47
CONECT    8   48
CONECT    9   10   11   12
CONECT   10   49   50   51
CONECT   11   52
CONECT   12   13   34   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   17   34
CONECT   16   58
CONECT   17   18   18   31
CONECT   18   19   59
CONECT   19   20   20   21
CONECT   21   22   23   29
CONECT   22   60
CONECT   23   24   61   62
CONECT   24   25   26   63
CONECT   25   64
CONECT   26   27   28   65
CONECT   27   66
CONECT   28   29   67   68
CONECT   29   30   31
CONECT   30   69   70   71
CONECT   31   32   72
CONECT   32   33   73   74
CONECT   33   34   75   76
CONECT   34   35
CONECT   35   77   78   79
END

HMDB0302993
     RDKit          3D
Polypodine B
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.4171    2.1072    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.6435    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    0.0211   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.0696    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.6069   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.7694   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.7724   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.1330   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.1981   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.8183    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.1530    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -0.6349   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -2.1402   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -2.2259   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -1.1759    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.5569    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.9088    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -1.3348    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -1.0929    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -1.0161    2.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712   -0.9410    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -2.0927   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180   -0.6945    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    0.6976    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500    0.7996    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767    1.7740    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641    2.3673   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.3915    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.2023   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.3464   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.2274   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.8820   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.6010   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.0007   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    1.0488    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    2.5672    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    2.7079   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071    2.2114    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791   -0.9514   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -0.1816   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.6819   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    0.7247    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.3056    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    1.0644   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -1.2344   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -1.4418    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -1.8326   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.7473   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.4214    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.4373    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -1.9109    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    1.4475    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.4481   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -2.6531   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -2.6165    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.8978   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -3.2370   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -2.5081    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.8340    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -2.0604   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -1.0841   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -1.3715    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870    0.9031    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445    1.3660    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    2.6143    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    3.3174   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    2.2919    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    1.0720    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    1.2646   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    0.2215   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.5121   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -0.9920   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    1.0812   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    1.8612   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.0009   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.5864   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3557    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.7321    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    2.0155    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 12  1  0
 34 15  1  0
 31 17  1  0
 29 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₈

Average Molecular Weight

496.6335

Monoisotopic Molecular Weight

496.303618384

IUPAC Name

4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3

InChI Key

GMFLGNRCCFYOKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Hydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Hexahydroxy bile acid, alcohol, or derivatives
Cholesterol-skeleton
Cholesterol
Cholestane-skeleton
25-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
6-oxosteroid
3-hydroxysteroid
Oxosteroid
3-hydroxy-delta-7-steroid
Hydroxysteroid
5-hydroxysteroid
14-hydroxysteroid
2-hydroxysteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Spinach (FooDB: FOOD00178)
Lambsquarters (FooDB: FOOD00394)

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	0.93	ALOGPS
logP	-0.21	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.23 m³·mol⁻¹	ChemAxon
Polarizability	54.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	217.548	32859911
AllCCS	[M+H-H2O]+	215.964	32859911
AllCCS	[M+Na]+	219.401	32859911
AllCCS	[M+NH4]+	218.991	32859911
AllCCS	[M-H]-	219.268	32859911
AllCCS	[M+Na-2H]-	221.7	32859911
AllCCS	[M+HCOO]-	224.523	32859911
DeepCCS	[M-2H]-	244.946	30932474
DeepCCS	[M+Na]+	220.328	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 - Polypodine B 10V, Positive-QTOF	splash10-03fr-0000900000-d556e3305eeb88a9b229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 20V, Positive-QTOF	splash10-03xr-2104900000-6059dacc31402174dada	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 40V, Positive-QTOF	splash10-02t9-9145800000-2db1ffcf7e34ceef25f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 10V, Negative-QTOF	splash10-0002-0000900000-b7cf10fdc1d9cb2f313f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 20V, Negative-QTOF	splash10-004i-1207900000-59f0d81ba5bfd63f3b48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 40V, Negative-QTOF	splash10-01yc-2209200000-50cbaf64c2e0d6877a99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 10V, Positive-QTOF	splash10-01ta-0000900000-61c6c8438fcc68269a4f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 20V, Positive-QTOF	splash10-0gvn-6903400000-08213c075d561b448e19	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 40V, Positive-QTOF	splash10-05i9-9218000000-6635fddfc4e5383dd8d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 10V, Negative-QTOF	splash10-0002-0000900000-9863defda84a6c684301	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 20V, Negative-QTOF	splash10-0002-1002900000-7d58fd30508f6500597e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypodine B 40V, Negative-QTOF	splash10-0j4v-9206700000-957bc44eed0c5e4e7171	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

FDB007172

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

271604

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 Polypodine B (HMDB0302993)

MOL for HMDB0302993 (Polypodine B)

3D MOL for HMDB0302993 (Polypodine B)

3D SDF for HMDB0302993 (Polypodine B)

3D-SDF for HMDB0302993 (Polypodine B)

PDB for HMDB0302993 (Polypodine B)

3D PDB for HMDB0302993 (Polypodine B)

SMILES for HMDB0302993 (Polypodine B)

INCHI for HMDB0302993 (Polypodine B)

Structure for HMDB0302993 (Polypodine B)

3D Structure for HMDB0302993 (Polypodine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra