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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:47:18 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitamin D3 palmitic acid

Description

Vitamin D3 palmitic acid, also known as vitamin D3 palmitate, 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 significant number of articles have been published on Vitamin D3 palmitic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitamin d3 palmitic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitamin D3 palmitic acid 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


  Mrv1652309122100472D          

 45 47  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5355  -14.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8711  -14.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2436  -15.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9886  -16.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0505  -15.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6026  -15.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4096  -15.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9616  -16.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7686  -16.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7066  -17.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305  -14.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 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
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 31 44  1  0  0  0  0
 24 45  1  0  0  0  0
 19 45  1  0  0  0  0
M  END

HMDB0259847
     RDKit          3D
Vitamin D3 palmitate
119121  0  0  0  0  0  0  0  0999 V2000
   -3.0760   -5.3913   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -4.7074   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -5.1134   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -5.3659    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -4.1660    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -3.2653    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -3.0743    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -3.6902    3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.1650    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -3.1833    2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -2.6511    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.7846    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -1.4041    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -0.6277    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535   -0.3419    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363    0.4487    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234    0.6829   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748    1.4424    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227    1.6322    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125    2.3061   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    3.6953   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685    4.0069   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178    5.4921   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -3.4498    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.5842    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -2.6904    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -2.6177   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -1.6972   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.8333   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -2.0000   -2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689   -1.3218   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723   -0.1217   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249    0.7908   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.6998   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.5378   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    1.4517    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    0.5824    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    0.9493    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722    1.6425    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5982    1.4643    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1654    2.5775   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7075    3.3452   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    4.5407   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792    4.3549   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    5.2423   -2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -6.2691   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -5.1742   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -4.3809   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -6.0721   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -6.2304    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -5.5427    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -4.5922    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.5950    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -1.5624    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -3.8628    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.8029    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -2.1239    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -3.5097    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -0.8729    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.3321   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -0.8393   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -2.3540    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    0.3326    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.2012    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -1.3183    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    0.2017    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    1.3870    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255   -0.1937   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    1.1956   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -0.3186   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    2.3502    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    0.7888    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    2.1924    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2285    0.6213    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3723    2.2858   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0699    1.6180   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    4.3832    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4794    4.0659   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054    3.3864   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    3.8683   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925    6.1029   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799    5.6823   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    5.7333   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -3.8285    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.3383    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -1.8848    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -3.3291   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -2.8356   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.0325   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -3.0613   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -1.4932   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -2.1228   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7140   -1.0363   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    1.8262   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.4651   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.9404   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -1.1958    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.3595    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    1.0625   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    2.3217   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    1.7274    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -0.2652    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -0.0799    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    2.5119    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    0.8721    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1126    1.7283    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    0.5369   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5068    1.2437    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    3.4305    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3038    2.3367   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633    2.6177   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5739    3.6486   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    5.3020   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6778    3.6816    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    4.0853   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354    5.3413   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8739    6.0136   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    4.4644   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5770    5.6999   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 17 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  3
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 25  2  1  0
 34 28  1  0
 37 32  1  0
  1 46  1  0
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 40107  1  0
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 42112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
M  END


  Mrv1652309122100472D          

 45 47  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5355  -14.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8711  -14.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2436  -15.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9886  -16.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0505  -15.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6026  -15.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4096  -15.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9616  -16.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7686  -16.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7066  -17.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305  -14.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 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
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 31 44  1  0  0  0  0
 24 45  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259847

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(C1)=CC=C1CCCC2(C)C(CCC12)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-42(44)45-39-29-26-35(4)38(33-39)28-27-37-24-21-32-43(6)40(30-31-41(37)43)36(5)23-20-22-34(2)3/h27-28,34,36,39-41H,4,7-26,29-33H2,1-3,5-6H3

> <INCHI_KEY>
FURKZYNGFYQYCT-UHFFFAOYSA-N

> <FORMULA>
C43H74O2

> <MOLECULAR_WEIGHT>
623.063

> <EXACT_MASS>
622.568881623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.20690398423685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl hexadecanoate

> <ALOGPS_LOGP>
10.71

> <JCHEM_LOGP>
14.046514656999996

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042243442030879

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
196.81590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259847
     RDKit          3D
Vitamin D3 palmitate
119121  0  0  0  0  0  0  0  0999 V2000
   -3.0760   -5.3913   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -4.7074   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -5.1134   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -5.3659    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -4.1660    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -3.2653    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -3.0743    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -3.6902    3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.1650    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -3.1833    2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -2.6511    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.7846    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -1.4041    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -0.6277    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535   -0.3419    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363    0.4487    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234    0.6829   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748    1.4424    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227    1.6322    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125    2.3061   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    3.6953   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685    4.0069   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178    5.4921   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -3.4498    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.5842    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -2.6904    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -2.6177   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -1.6972   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.8333   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -2.0000   -2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689   -1.3218   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723   -0.1217   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249    0.7908   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.6998   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.5378   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    1.4517    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    0.5824    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    0.9493    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722    1.6425    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5982    1.4643    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1654    2.5775   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7075    3.3452   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    4.5407   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792    4.3549   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    5.2423   -2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -6.2691   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -5.1742   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -4.3809   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -6.0721   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -6.2304    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -5.5427    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -4.5922    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.5950    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -1.5624    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -3.8628    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.8029    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -2.1239    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -3.5097    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -0.8729    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.3321   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -0.8393   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -2.3540    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    0.3326    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.2012    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -1.3183    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    0.2017    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    1.3870    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255   -0.1937   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    1.1956   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -0.3186   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    2.3502    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    0.7888    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    2.1924    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2285    0.6213    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3723    2.2858   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0699    1.6180   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    4.3832    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4794    4.0659   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054    3.3864   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    3.8683   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925    6.1029   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799    5.6823   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    5.7333   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -3.8285    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.3383    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -1.8848    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -3.3291   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -2.8356   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.0325   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -3.0613   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -1.4932   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -2.1228   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7140   -1.0363   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    1.8262   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.4651   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.9404   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -1.1958    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.3595    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    1.0625   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    2.3217   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    1.7274    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -0.2652    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -0.0799    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    2.5119    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    0.8721    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1126    1.7283    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    0.5369   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5068    1.2437    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    3.4305    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3038    2.3367   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633    2.6177   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5739    3.6486   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    5.3020   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6778    3.6816    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    4.0853   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354    5.3413   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8739    6.0136   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    4.4644   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5770    5.6999   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 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  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 25  2  1  0
 34 28  1  0
 37 32  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
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 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
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 36100  1  0
 36101  1  0
 37102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.342 -23.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.200 -26.440   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.826 -27.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.358 -27.686   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.388 -28.831   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.912 -30.295   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.894 -28.511   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.925 -29.655   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      47.431 -29.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.462 -30.479   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.968 -30.159   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.986 -31.944   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.924 -27.085   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35   44                                             
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   31                                                            
CONECT   45   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0259847
HETATM    1  C1  UNL     1      -3.076  -5.391  -0.881  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.148  -4.707  -0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.688  -5.113  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.197  -5.366   0.971  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.410  -4.166   1.852  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.689  -3.265   1.677  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.638  -3.074   2.651  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.494  -3.690   3.735  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.844  -2.165   2.460  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.959  -3.183   2.227  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.304  -2.651   1.965  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.431  -1.785   0.737  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.869  -1.404   0.554  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.475  -0.628   1.670  1.00  0.00           C  
HETATM   15  C13 UNL     1       8.953  -0.342   1.396  1.00  0.00           C  
HETATM   16  C14 UNL     1       9.136   0.449   0.139  1.00  0.00           C  
HETATM   17  C15 UNL     1      10.623   0.683  -0.074  1.00  0.00           C  
HETATM   18  C16 UNL     1      11.275   1.442   1.034  1.00  0.00           C  
HETATM   19  C17 UNL     1      12.723   1.632   0.809  1.00  0.00           C  
HETATM   20  C18 UNL     1      13.212   2.306  -0.388  1.00  0.00           C  
HETATM   21  C19 UNL     1      12.882   3.695  -0.727  1.00  0.00           C  
HETATM   22  C20 UNL     1      11.468   4.007  -1.022  1.00  0.00           C  
HETATM   23  C21 UNL     1      11.318   5.492  -1.395  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.681  -3.450   1.828  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.439  -3.584   0.558  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.329  -2.690   0.171  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.094  -2.618  -1.019  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.027  -1.697  -1.283  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.684  -1.833  -2.607  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.166  -2.000  -2.389  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.669  -1.322  -1.108  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.872  -0.122  -0.773  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.625   0.791  -1.924  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.482  -0.700  -0.367  1.00  0.00           C  
HETATM   35  C33 UNL     1      -4.789   0.538  -0.029  1.00  0.00           C  
HETATM   36  C34 UNL     1      -5.912   1.452   0.587  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.131   0.582   0.513  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.424   0.949   0.985  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.172   1.642   2.386  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.598   1.464   0.369  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.165   2.578  -0.306  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.708   3.345  -1.465  1.00  0.00           C  
HETATM   43  C41 UNL     1      -8.846   4.541  -1.268  1.00  0.00           C  
HETATM   44  C42 UNL     1      -7.579   4.355  -0.548  1.00  0.00           C  
HETATM   45  C43 UNL     1      -8.628   5.242  -2.616  1.00  0.00           C  
HETATM   46  H1  UNL     1      -2.863  -6.269  -1.500  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.128  -5.174  -0.764  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.115  -4.381  -1.008  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.700  -6.072  -0.985  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.732  -6.230   1.391  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.893  -5.543   0.893  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.275  -4.592   2.912  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.688  -1.595   1.537  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.016  -1.562   3.346  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.633  -3.863   1.381  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.988  -3.803   3.154  1.00  0.00           H  
HETATM   57  H12 UNL     1       5.645  -2.124   2.882  1.00  0.00           H  
HETATM   58  H13 UNL     1       5.995  -3.510   1.833  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.798  -0.873   0.805  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.108  -2.332  -0.178  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.987  -0.839  -0.412  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.464  -2.354   0.434  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.970   0.333   1.844  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.420  -1.201   2.634  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.504  -1.318   1.258  1.00  0.00           H  
HETATM   66  H21 UNL     1       9.316   0.202   2.266  1.00  0.00           H  
HETATM   67  H22 UNL     1       8.568   1.387   0.131  1.00  0.00           H  
HETATM   68  H23 UNL     1       8.826  -0.194  -0.726  1.00  0.00           H  
HETATM   69  H24 UNL     1      10.735   1.196  -1.034  1.00  0.00           H  
HETATM   70  H25 UNL     1      11.108  -0.319  -0.136  1.00  0.00           H  
HETATM   71  H26 UNL     1      10.778   2.350   1.354  1.00  0.00           H  
HETATM   72  H27 UNL     1      11.216   0.789   1.994  1.00  0.00           H  
HETATM   73  H28 UNL     1      13.125   2.192   1.720  1.00  0.00           H  
HETATM   74  H29 UNL     1      13.229   0.621   0.903  1.00  0.00           H  
HETATM   75  H30 UNL     1      14.372   2.286  -0.318  1.00  0.00           H  
HETATM   76  H31 UNL     1      13.070   1.618  -1.305  1.00  0.00           H  
HETATM   77  H32 UNL     1      13.248   4.383   0.103  1.00  0.00           H  
HETATM   78  H33 UNL     1      13.479   4.066  -1.626  1.00  0.00           H  
HETATM   79  H34 UNL     1      11.105   3.386  -1.873  1.00  0.00           H  
HETATM   80  H35 UNL     1      10.797   3.868  -0.176  1.00  0.00           H  
HETATM   81  H36 UNL     1      11.593   6.103  -0.519  1.00  0.00           H  
HETATM   82  H37 UNL     1      10.280   5.682  -1.678  1.00  0.00           H  
HETATM   83  H38 UNL     1      11.979   5.733  -2.235  1.00  0.00           H  
HETATM   84  H39 UNL     1      -2.329  -3.829   2.675  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.525  -2.338   1.980  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.494  -1.885   0.907  1.00  0.00           H  
HETATM   87  H42 UNL     1      -3.911  -3.329  -1.848  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.372  -2.836  -3.076  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.474  -1.033  -3.310  1.00  0.00           H  
HETATM   90  H45 UNL     1      -7.495  -3.061  -2.422  1.00  0.00           H  
HETATM   91  H46 UNL     1      -7.686  -1.493  -3.232  1.00  0.00           H  
HETATM   92  H47 UNL     1      -7.632  -2.123  -0.336  1.00  0.00           H  
HETATM   93  H48 UNL     1      -8.714  -1.036  -1.334  1.00  0.00           H  
HETATM   94  H49 UNL     1      -7.005   1.826  -1.737  1.00  0.00           H  
HETATM   95  H50 UNL     1      -7.182   0.465  -2.845  1.00  0.00           H  
HETATM   96  H51 UNL     1      -5.581   0.940  -2.233  1.00  0.00           H  
HETATM   97  H52 UNL     1      -5.735  -1.196   0.648  1.00  0.00           H  
HETATM   98  H53 UNL     1      -4.114   0.359   0.868  1.00  0.00           H  
HETATM   99  H54 UNL     1      -4.236   1.063  -0.804  1.00  0.00           H  
HETATM  100  H55 UNL     1      -5.864   2.322  -0.036  1.00  0.00           H  
HETATM  101  H56 UNL     1      -5.650   1.727   1.633  1.00  0.00           H  
HETATM  102  H57 UNL     1      -6.772  -0.265   1.293  1.00  0.00           H  
HETATM  103  H58 UNL     1      -8.839  -0.080   1.473  1.00  0.00           H  
HETATM  104  H59 UNL     1      -7.543   2.512   2.291  1.00  0.00           H  
HETATM  105  H60 UNL     1      -7.547   0.872   2.923  1.00  0.00           H  
HETATM  106  H61 UNL     1      -9.113   1.728   2.929  1.00  0.00           H  
HETATM  107  H62 UNL     1     -10.057   0.537  -0.305  1.00  0.00           H  
HETATM  108  H63 UNL     1     -10.507   1.244   1.197  1.00  0.00           H  
HETATM  109  H64 UNL     1     -10.459   3.431   0.466  1.00  0.00           H  
HETATM  110  H65 UNL     1     -11.304   2.337  -0.590  1.00  0.00           H  
HETATM  111  H66 UNL     1      -9.163   2.618  -2.171  1.00  0.00           H  
HETATM  112  H67 UNL     1     -10.574   3.649  -2.153  1.00  0.00           H  
HETATM  113  H68 UNL     1      -9.462   5.302  -0.667  1.00  0.00           H  
HETATM  114  H69 UNL     1      -7.678   3.682   0.313  1.00  0.00           H  
HETATM  115  H70 UNL     1      -6.787   4.085  -1.250  1.00  0.00           H  
HETATM  116  H71 UNL     1      -7.235   5.341  -0.069  1.00  0.00           H  
HETATM  117  H72 UNL     1      -7.874   6.014  -2.477  1.00  0.00           H  
HETATM  118  H73 UNL     1      -8.381   4.464  -3.363  1.00  0.00           H  
HETATM  119  H74 UNL     1      -9.577   5.700  -2.942  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   25
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   24   52
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   81   82   83
CONECT   24   25   84   85
CONECT   25   26   26
CONECT   26   27   86
CONECT   27   28   28   87
CONECT   28   29   34
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   34   37
CONECT   33   94   95   96
CONECT   34   35   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102
CONECT   38   39   40  103
CONECT   39  104  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44   45  113
CONECT   44  114  115  116
CONECT   45  117  118  119
END

HMDB0259847
     RDKit          3D
Vitamin D3 palmitate
119121  0  0  0  0  0  0  0  0999 V2000
   -3.0760   -5.3913   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -4.7074   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -5.1134   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -5.3659    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -4.1660    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -3.2653    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -3.0743    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -3.6902    3.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.1650    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -3.1833    2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -2.6511    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.7846    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -1.4041    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -0.6277    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535   -0.3419    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363    0.4487    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234    0.6829   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748    1.4424    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227    1.6322    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125    2.3061   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    3.6953   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685    4.0069   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178    5.4921   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -3.4498    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.5842    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -2.6904    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -2.6177   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -1.6972   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.8333   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -2.0000   -2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689   -1.3218   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723   -0.1217   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249    0.7908   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -0.6998   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.5378   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    1.4517    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    0.5824    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    0.9493    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1722    1.6425    2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5982    1.4643    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1654    2.5775   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7075    3.3452   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463    4.5407   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792    4.3549   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    5.2423   -2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -6.2691   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -5.1742   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -4.3809   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -6.0721   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -6.2304    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -5.5427    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -4.5922    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.5950    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -1.5624    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -3.8628    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -3.8029    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -2.1239    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -3.5097    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -0.8729    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.3321   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -0.8393   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -2.3540    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704    0.3326    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.2012    2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -1.3183    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    0.2017    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    1.3870    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255   -0.1937   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    1.1956   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -0.3186   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    2.3502    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    0.7888    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    2.1924    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2285    0.6213    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3723    2.2858   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0699    1.6180   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    4.3832    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4794    4.0659   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054    3.3864   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    3.8683   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925    6.1029   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799    5.6823   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    5.7333   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -3.8285    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.3383    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -1.8848    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -3.3291   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719   -2.8356   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.0325   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -3.0613   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -1.4932   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322   -2.1228   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7140   -1.0363   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    1.8262   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.4651   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.9404   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -1.1958    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.3595    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    1.0625   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    2.3217   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    1.7274    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -0.2652    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394   -0.0799    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    2.5119    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    0.8721    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1126    1.7283    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    0.5369   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5068    1.2437    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    3.4305    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3038    2.3367   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633    2.6177   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5739    3.6486   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    5.3020   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6778    3.6816    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    4.0853   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354    5.3413   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8739    6.0136   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    4.4644   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5770    5.6999   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 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  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 25  2  1  0
 34 28  1  0
 37 32  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vitamin D3 palmitate	Generator
3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl hexadecanoic acid	HMDB
Vitamin D3 palmitic acid	Generator

Chemical Formula

C₄₃H₇₄O₂

Average Molecular Weight

623.063

Monoisotopic Molecular Weight

622.568881623

IUPAC Name

3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl hexadecanoate

Traditional Name

3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(C1)=CC=C1CCCC2(C)C(CCC12)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-42(44)45-39-29-26-35(4)38(33-39)28-27-37-24-21-32-43(6)40(30-31-41(37)43)36(5)23-20-22-34(2)3/h27-28,34,36,39-41H,4,7-26,29-33H2,1-3,5-6H3

InChI Key

FURKZYNGFYQYCT-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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

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	10.71	ALOGPS
logP	14.05	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	196.82 m³·mol⁻¹	ChemAxon
Polarizability	83.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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
AllCCS	[M+H]+	258.447	32859911
AllCCS	[M+H-H2O]+	258.045	32859911
AllCCS	[M+Na]+	258.882	32859911
AllCCS	[M+NH4]+	258.789	32859911
AllCCS	[M-H]-	214.515	32859911
AllCCS	[M+Na-2H]-	220.38	32859911
AllCCS	[M+HCOO]-	226.911	32859911
DeepCCS	[M-2H]-	296.272	30932474
DeepCCS	[M+Na]+	271.695	30932474

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.	10.14 minutes	32390414
Predicted by Siyang on May 30, 2022	51.3065 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5967.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1632.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	600.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	840.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1151.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2328.0 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	2105.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4572.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1316.2 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	3974.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1715.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1080.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1095.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1323.1 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitamin D3 palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(C1)=CC=C1CCCC2(C)C(CCC12)C(C)CCCC(C)C	4804.7	Standard polar	33892256
Vitamin D3 palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(C1)=CC=C1CCCC2(C)C(CCC12)C(C)CCCC(C)C	4250.0	Standard non polar	33892256
Vitamin D3 palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(C1)=CC=C1CCCC2(C)C(CCC12)C(C)CCCC(C)C	4551.2	Semi standard non polar	33892256

Spectra

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

21237115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76075039

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 Vitamin D3 palmitic acid (HMDB0259847)

MOL for HMDB0259847 (Vitamin D3 palmitic acid)

3D MOL for HMDB0259847 (Vitamin D3 palmitic acid)

3D SDF for HMDB0259847 (Vitamin D3 palmitic acid)

3D-SDF for HMDB0259847 (Vitamin D3 palmitic acid)

PDB for HMDB0259847 (Vitamin D3 palmitic acid)

3D PDB for HMDB0259847 (Vitamin D3 palmitic acid)

SMILES for HMDB0259847 (Vitamin D3 palmitic acid)

INCHI for HMDB0259847 (Vitamin D3 palmitic acid)

Structure for HMDB0259847 (Vitamin D3 palmitic acid)

3D Structure for HMDB0259847 (Vitamin D3 palmitic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized