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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:03:46 UTC

Update Date

2021-09-26 23:00:30 UTC

HMDB ID

HMDB0249548

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calcitriol lactone

Description

Calcitriol lactone belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review a small amount of articles have been published on Calcitriol lactone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calcitriol lactone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calcitriol lactone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112106042D          

 32 35  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    2.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    3.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END

HMDB0249548
     RDKit          3D
Calcitriol lactone
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.4525    2.1793    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112106042D          

 32 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0249548

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1CC(C)(O)C(=O)O1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3

> <INCHI_KEY>
WMYIVSWWSRCZFA-UHFFFAOYSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.612

> <EXACT_MASS>
444.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55948242401104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}propyl)-3-hydroxy-3-methyloxolan-2-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.981253377333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.397718308932088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.496968646145163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
126.15239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-hexahydro-1H-inden-1-yl}propyl)-3-hydroxy-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249548
     RDKit          3D
Calcitriol lactone
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.4525    2.1793    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.2243    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    0.8600    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.5972    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.6173   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.3845   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.5009   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.4793   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.1067   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9433   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    2.2319    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    0.0352   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.0594    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.3402    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.0853   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.7541   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.3506   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -0.1629    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -1.4720   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -1.4739   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -2.7867   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725   -2.4783   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -3.7546   -2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -3.1448   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6005   -4.1245    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.2362    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.7352    3.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -0.2662    3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    0.2188    4.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -0.6110    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    0.4226    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -0.2566    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    2.4362   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    2.7631   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.3423    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.8358   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.5052   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.8499   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.4949   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.5193   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    1.8625   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.1451   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    3.1139   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    2.3827    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.2682    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.0017   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.8271    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.9595    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.3337    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.4072    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.8234   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.6228    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    2.4038   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.7391   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    1.5019   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    0.3762    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.3447    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -2.1039   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -0.6418   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -1.5910   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4338   -1.4729   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642   -2.4581   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991   -3.2580   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -3.9732   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.3242    3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    1.7040    3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.1831    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763   -0.4708    4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5388    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597   -0.9655    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    1.0626    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    0.2303   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 26 19  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.191   3.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.191   5.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.726   5.684   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.250   7.149   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.821   4.438   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.720   5.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.832   6.609   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   11                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    2   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0249548
HETATM    1  C1  UNL     1       5.453   2.179   0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.504   1.224   0.948  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.357   0.860   1.760  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.167   0.597   1.229  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.829   0.617  -0.157  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.673   0.384  -0.710  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.716   0.501  -2.245  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.666   1.479  -2.640  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.698   1.107  -2.144  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.764   0.943  -0.682  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.605   2.232   0.090  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.384   0.035  -0.238  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.089  -0.059   1.222  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.435  -0.340   1.162  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.897   0.085  -0.203  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.212   0.754  -0.084  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.830   1.351  -1.280  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.176  -0.163   0.608  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.399  -1.472  -0.052  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.961  -1.474  -1.433  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.763  -2.787  -1.517  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.072  -2.478  -2.161  1.00  0.00           C  
HETATM   23  O1  UNL     1      -5.104  -3.755  -2.243  1.00  0.00           O  
HETATM   24  C23 UNL     1      -5.954  -3.145  -0.091  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.600  -4.124   0.328  1.00  0.00           O  
HETATM   26  O3  UNL     1      -5.310  -2.236   0.744  1.00  0.00           O  
HETATM   27  C24 UNL     1       4.611   0.735   3.246  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.689  -0.266   3.435  1.00  0.00           C  
HETATM   29  O4  UNL     1       6.560   0.219   4.444  1.00  0.00           O  
HETATM   30  C26 UNL     1       6.530  -0.611   2.264  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.751   0.423   1.226  1.00  0.00           C  
HETATM   32  O5  UNL     1       6.992  -0.257   0.010  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.306   2.436  -0.522  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.570   2.763  -0.081  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.410   0.342   1.958  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.693   0.836  -0.844  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.427  -0.505  -2.636  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.680   0.850  -2.593  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.618   1.495  -3.757  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.954   2.519  -2.352  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.401   1.862  -2.561  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.986   0.145  -2.619  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.863   3.114  -0.508  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.470   2.383   0.406  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.180   2.268   1.027  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.126  -1.002  -0.663  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.272   0.827   1.821  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.528  -0.959   1.652  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.883   0.334   1.924  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.651  -1.407   1.373  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.898  -0.823  -0.838  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.078   1.623   0.652  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.485   2.404  -1.480  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.775   0.739  -2.198  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.921   1.502  -1.074  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.174   0.376   0.708  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.788  -0.345   1.648  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.477  -2.104  -0.094  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.618  -0.642  -1.674  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.189  -1.591  -2.243  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.434  -1.473  -1.864  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.964  -2.458  -3.274  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.799  -3.258  -1.925  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.518  -3.973  -3.105  1.00  0.00           H  
HETATM   65  H33 UNL     1       3.654   0.324   3.652  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.793   1.704   3.730  1.00  0.00           H  
HETATM   67  H35 UNL     1       5.224  -1.183   3.903  1.00  0.00           H  
HETATM   68  H36 UNL     1       7.276  -0.471   4.617  1.00  0.00           H  
HETATM   69  H37 UNL     1       6.107  -1.539   1.768  1.00  0.00           H  
HETATM   70  H38 UNL     1       7.560  -0.966   2.585  1.00  0.00           H  
HETATM   71  H39 UNL     1       7.632   1.063   1.409  1.00  0.00           H  
HETATM   72  H40 UNL     1       7.593   0.230  -0.584  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   31
CONECT    3    4    4   27
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   12
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   12   15
CONECT   11   43   44   45
CONECT   12   13   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51
CONECT   16   17   18   52
CONECT   17   53   54   55
CONECT   18   19   56   57
CONECT   19   20   26   58
CONECT   20   21   59   60
CONECT   21   22   23   24
CONECT   22   61   62   63
CONECT   23   64
CONECT   24   25   25   26
CONECT   27   28   65   66
CONECT   28   29   30   67
CONECT   29   68
CONECT   30   31   69   70
CONECT   31   32   71
CONECT   32   72
END

HMDB0249548
     RDKit          3D
Calcitriol lactone
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.4525    2.1793    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.2243    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    0.8600    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.5972    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.6173   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.3845   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.5009   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.4793   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.1067   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9433   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    2.2319    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    0.0352   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -0.0594    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.3402    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.0853   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.7541   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.3506   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -0.1629    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -1.4720   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -1.4739   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -2.7867   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725   -2.4783   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -3.7546   -2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -3.1448   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6005   -4.1245    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.2362    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.7352    3.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891   -0.2662    3.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    0.2188    4.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -0.6110    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    0.4226    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -0.2566    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    2.4362   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    2.7631   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.3423    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.8358   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.5052   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.8499   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.4949   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.5193   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    1.8625   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.1451   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    3.1139   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    2.3827    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.2682    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -1.0017   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.8271    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.9595    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.3337    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.4072    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.8234   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.6228    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    2.4038   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.7391   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    1.5019   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    0.3762    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876   -0.3447    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -2.1039   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -0.6418   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -1.5910   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4338   -1.4729   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642   -2.4581   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991   -3.2580   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -3.9732   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.3242    3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    1.7040    3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.1831    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763   -0.4708    4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5388    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597   -0.9655    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    1.0626    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    0.2303   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 12  6  1  0
 26 19  1  0
 15 10  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₅

Average Molecular Weight

444.612

Monoisotopic Molecular Weight

444.287574388

IUPAC Name

5-(2-{4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-octahydro-1H-inden-1-yl}propyl)-3-hydroxy-3-methyloxolan-2-one

Traditional Name

5-(2-{4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-hexahydro-1H-inden-1-yl}propyl)-3-hydroxy-3-methyloxolan-2-one

CAS Registry Number

Not Available

SMILES

CC(CC1CC(C)(O)C(=O)O1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

InChI Identifier

InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3

InChI Key

WMYIVSWWSRCZFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.65	ALOGPS
logP	2.98	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.15 m³·mol⁻¹	ChemAxon
Polarizability	50.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	237.149	30932474
DeepCCS	[M+Na]+	212.377	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	213.4	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calcitriol lactone	CC(CC1CC(C)(O)C(=O)O1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	4059.7	Standard polar	33892256
Calcitriol lactone	CC(CC1CC(C)(O)C(=O)O1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3581.1	Standard non polar	33892256
Calcitriol lactone	CC(CC1CC(C)(O)C(=O)O1)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C	3903.3	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 - Calcitriol lactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1018900000-4495bffb3d4e51fe9c03	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calcitriol lactone GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Calcitriol lactone 10V, Positive-QTOF	splash10-054k-0243900000-64683457889db9973646	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcitriol lactone 20V, Positive-QTOF	splash10-0670-0294400000-7a9e377701bc119d6931	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcitriol lactone 40V, Positive-QTOF	splash10-000i-0695000000-084bef2410e75ade9f37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcitriol lactone 10V, Negative-QTOF	splash10-052g-0009500000-4df5edcd39cc39d35649	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcitriol lactone 20V, Negative-QTOF	splash10-0a59-2109000000-1bd480161152a3ff37c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calcitriol lactone 40V, Negative-QTOF	splash10-08g0-4309200000-2f431afd2eabbe533af7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21236811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76126494

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Calcitriol lactone (HMDB0249548)

MOL for HMDB0249548 (Calcitriol lactone)

3D MOL for HMDB0249548 (Calcitriol lactone)

3D SDF for HMDB0249548 (Calcitriol lactone)

3D-SDF for HMDB0249548 (Calcitriol lactone)

PDB for HMDB0249548 (Calcitriol lactone)

3D PDB for HMDB0249548 (Calcitriol lactone)

SMILES for HMDB0249548 (Calcitriol lactone)

INCHI for HMDB0249548 (Calcitriol lactone)

Structure for HMDB0249548 (Calcitriol lactone)

3D Structure for HMDB0249548 (Calcitriol lactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra