Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:17:12 UTC

Update Date

2021-09-26 22:51:35 UTC

HMDB ID

HMDB0244096

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Distearoyllecithin

Description

1,2-Distearoyllecithin, also known as DL-DSPC, belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review very few articles have been published on 1,2-Distearoyllecithin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-distearoyllecithin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Distearoyllecithin 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


  Mrv1652309102123172D          

 54 53  0  0  0  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   10.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.6749   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0249   10.7980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.8499    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    8.3230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   34.0085    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8335    7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  27  -1  31   1
M  END

HMDB0244096
     RDKit          3D
1,2-Distearoyllecithin
142141  0  0  0  0  0  0  0  0999 V2000
    0.6200    5.9501    4.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    6.5645    5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    5.7847    5.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    4.4476    6.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    3.4070    5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    2.0859    6.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.0677    6.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    0.6686    4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.1237    4.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.2807    4.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    1.5572    4.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.6317    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    2.9604    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    3.1825    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.2519   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    2.7961   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    2.0594   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.6931   -2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    0.0093   -3.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    0.0258   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -1.3328   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.9900   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -3.2897   -3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -3.9165   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -5.3215   -4.2959 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6470   -6.3523   -3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -5.8488   -4.6033 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5552   -4.9252   -5.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -4.9863   -5.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -4.6054   -6.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -3.2479   -7.0717 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5322   -2.7640   -7.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -2.3236   -5.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -3.2266   -7.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -2.1034   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.5094   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.8479   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.7317    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -3.0059    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.9548    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.8196    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -1.8466    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.7778    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.5734    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    1.6913    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    1.7996    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    1.9938   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.9759   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032    1.3944   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    1.5691   -3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    0.3236   -2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9086    0.5226   -2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4218    1.5716   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    1.2957   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    6.7546    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    5.1671    4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    5.5277    5.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    6.6506    6.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    7.6289    5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    6.4166    6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    5.6539    4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    4.5754    7.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    4.0890    6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    3.6397    6.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    3.2885    4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.8683    6.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.2791    7.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.1453    6.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.3889    6.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.0652    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.6137    4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.1513    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -0.4530    3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5529    4.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    0.1677    5.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.4715    4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.5817    4.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    0.8177    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.5660    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    3.1582    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    3.7283    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    3.2488    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    4.2159    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.2196   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    2.2577    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    2.8823   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    3.8717   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    2.6681   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    2.1111   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9477   -1.8484   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -1.3732   -4.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.3215   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -3.0325   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -3.9767   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -4.2535   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -5.9769   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -4.6522   -6.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -5.2826   -7.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.6467   -7.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -3.0981   -7.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -2.9904   -8.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -2.3660   -5.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.2946   -6.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4210   -5.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -4.1449   -8.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -2.3733   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -3.2058   -7.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.7933    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.9081    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -3.8601    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -3.1104    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.8218   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -3.9045    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.8723    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.8291    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.8596    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -1.6867   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -0.9411    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.9456    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.6311    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.6462   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    2.6375    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.6111    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    2.6761    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    0.9398    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.0067   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    2.1416   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.9232   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.0239   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.5597   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    2.3188   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    1.7812   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    2.4589   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -0.0904   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900   -0.4242   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    0.7201   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3923   -0.4502   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1027    2.5928   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5449    1.5596   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6791    0.2804   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0522    1.2909    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4300    2.0010   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 32 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 34107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 51135  1  0
 52136  1  0
 52137  1  0
 53138  1  0
 53139  1  0
 54140  1  0
 54141  1  0
 54142  1  0
M  CHG  2  27  -1  31   1
M  END


  Mrv1652309102123172D          

 54 53  0  0  0  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   10.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.6749   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0249   10.7980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.8499    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    8.3230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   34.0085    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8335    7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  27  -1  31   1
M  END
> <DATABASE_ID>
HMDB0244096

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3

> <INCHI_KEY>
NRJAVPSFFCBXDT-UHFFFAOYSA-N

> <FORMULA>
C44H88NO8P

> <MOLECULAR_WEIGHT>
790.161

> <EXACT_MASS>
789.624755796

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.29018892044127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
9.89207103919492

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.26909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244096
     RDKit          3D
1,2-Distearoyllecithin
142141  0  0  0  0  0  0  0  0999 V2000
    0.6200    5.9501    4.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    6.5645    5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    5.7847    5.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    4.4476    6.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    3.4070    5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    2.0859    6.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.0677    6.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    0.6686    4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.1237    4.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.2807    4.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    1.5572    4.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.6317    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    2.9604    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    3.1825    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.2519   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    2.7961   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    2.0594   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.6931   -2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    0.0093   -3.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    0.0258   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -1.3328   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.9900   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -3.2897   -3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -3.9165   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -5.3215   -4.2959 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6470   -6.3523   -3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -5.8488   -4.6033 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5552   -4.9252   -5.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -4.9863   -5.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -4.6054   -6.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -3.2479   -7.0717 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5322   -2.7640   -7.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -2.3236   -5.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -3.2266   -7.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -2.1034   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.5094   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.8479   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.7317    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -3.0059    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.9548    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.8196    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -1.8466    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.7778    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.5734    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    1.6913    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    1.7996    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    1.9938   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.9759   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032    1.3944   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    1.5691   -3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    0.3236   -2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9086    0.5226   -2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4218    1.5716   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    1.2957   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    6.7546    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    5.1671    4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    5.5277    5.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    6.6506    6.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    7.6289    5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    6.4166    6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    5.6539    4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    4.5754    7.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    4.0890    6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    3.6397    6.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    3.2885    4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.8683    6.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.2791    7.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.1453    6.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.3889    6.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.0652    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.6137    4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.1513    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -0.4530    3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5529    4.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    0.1677    5.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.4715    4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.5817    4.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    0.8177    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.5660    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    3.1582    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    3.7283    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    3.2488    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    4.2159    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.2196   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    2.2577    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    2.8823   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    3.8717   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    2.6681   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    2.1111   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9477   -1.8484   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -1.3732   -4.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.3215   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -3.0325   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -3.9767   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -4.2535   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -5.9769   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -4.6522   -6.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -5.2826   -7.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.6467   -7.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -3.0981   -7.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -2.9904   -8.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -2.3660   -5.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.2946   -6.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4210   -5.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -4.1449   -8.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -2.3733   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -3.2058   -7.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.7933    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.9081    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -3.8601    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -3.1104    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.8218   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -3.9045    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.8723    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.8291    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.8596    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -1.6867   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -0.9411    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.9456    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.6311    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.6462   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    2.6375    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.6111    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    2.6761    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    0.9398    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.0067   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    2.1416   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.9232   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.0239   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.5597   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    2.3188   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    1.7812   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    2.4589   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -0.0904   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900   -0.4242   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    0.7201   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3923   -0.4502   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1027    2.5928   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5449    1.5596   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6791    0.2804   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0522    1.2909    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4300    2.0010   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 32 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 34107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 51135  1  0
 52136  1  0
 52137  1  0
 53138  1  0
 53139  1  0
 54140  1  0
 54141  1  0
 54142  1  0
M  CHG  2  27  -1  31   1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      38.913  24.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.917  24.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      56.250  24.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      60.252  24.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      61.585  24.776   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      61.585  26.316   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      62.919  24.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      65.586  24.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      65.586  22.466   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      66.920  21.696   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      66.920  20.156   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      68.460  20.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      65.380  20.156   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      66.920  18.616   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      65.586  17.846   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.586  16.306   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      64.253  15.536   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0      63.483  16.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      65.023  14.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      62.919  14.766   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      66.920  24.776   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      68.254  24.006   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      68.254  22.466   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      69.587  24.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.921  24.006   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      72.255  24.776   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      76.256  24.006   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      89.592  24.006   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      90.926  24.776   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   22   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                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0244096
HETATM    1  C1  UNL     1       0.620   5.950   4.919  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.697   6.564   5.761  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.955   5.785   5.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.919   4.448   6.500  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.056   3.407   5.889  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.216   2.086   6.680  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.342   1.068   6.053  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.664   0.669   4.674  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.865  -0.124   4.392  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.235   0.281   4.724  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.764   1.557   4.178  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.723   1.632   2.648  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.253   2.960   2.216  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.258   3.182   0.768  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.069   2.252  -0.083  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.957   2.796  -1.496  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.718   2.059  -2.531  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.370   0.693  -2.834  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.246   0.009  -3.470  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.176   0.026  -2.517  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.074  -1.333  -2.964  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.777  -1.990  -2.674  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.742  -3.290  -3.457  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.507  -3.917  -3.360  1.00  0.00           O  
HETATM   25  P1  UNL     1       2.439  -5.321  -4.296  1.00  0.00           P  
HETATM   26  O4  UNL     1       1.647  -6.352  -3.530  1.00  0.00           O  
HETATM   27  O5  UNL     1       3.984  -5.849  -4.603  1.00  0.00           O1-
HETATM   28  O6  UNL     1       1.555  -4.925  -5.682  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.188  -4.986  -5.459  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.660  -4.605  -6.619  1.00  0.00           C  
HETATM   31  N1  UNL     1      -0.434  -3.248  -7.072  1.00  0.00           N1+
HETATM   32  C24 UNL     1      -1.532  -2.764  -7.879  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.231  -2.324  -5.987  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.753  -3.227  -7.906  1.00  0.00           C  
HETATM   35  O7  UNL     1       3.531  -2.103  -1.324  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.436  -1.509  -0.688  1.00  0.00           C  
HETATM   37  O8  UNL     1       1.669  -0.848  -1.397  1.00  0.00           O  
HETATM   38  C28 UNL     1       2.293  -1.732   0.772  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.499  -3.006   1.038  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.114  -2.955   0.448  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.725  -1.820   1.020  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.095  -1.847   0.394  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.013  -0.778   0.910  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.449   0.573   0.626  1.00  0.00           C  
HETATM   45  C35 UNL     1      -3.308   1.691   1.112  1.00  0.00           C  
HETATM   46  C36 UNL     1      -4.693   1.800   0.644  1.00  0.00           C  
HETATM   47  C37 UNL     1      -5.045   1.994  -0.759  1.00  0.00           C  
HETATM   48  C38 UNL     1      -4.691   0.976  -1.775  1.00  0.00           C  
HETATM   49  C39 UNL     1      -5.203   1.394  -3.172  1.00  0.00           C  
HETATM   50  C40 UNL     1      -6.683   1.569  -3.209  1.00  0.00           C  
HETATM   51  C41 UNL     1      -7.425   0.324  -2.854  1.00  0.00           C  
HETATM   52  C42 UNL     1      -8.909   0.523  -2.897  1.00  0.00           C  
HETATM   53  C43 UNL     1      -9.422   1.572  -1.963  1.00  0.00           C  
HETATM   54  C44 UNL     1      -9.128   1.296  -0.522  1.00  0.00           C  
HETATM   55  H1  UNL     1       0.185   6.755   4.235  1.00  0.00           H  
HETATM   56  H2  UNL     1       0.997   5.167   4.241  1.00  0.00           H  
HETATM   57  H3  UNL     1      -0.232   5.528   5.506  1.00  0.00           H  
HETATM   58  H4  UNL     1       1.256   6.651   6.809  1.00  0.00           H  
HETATM   59  H5  UNL     1       1.881   7.629   5.458  1.00  0.00           H  
HETATM   60  H6  UNL     1       3.768   6.417   6.349  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.380   5.654   4.808  1.00  0.00           H  
HETATM   62  H8  UNL     1       2.668   4.575   7.606  1.00  0.00           H  
HETATM   63  H9  UNL     1       3.992   4.089   6.552  1.00  0.00           H  
HETATM   64  H10 UNL     1       0.961   3.640   6.020  1.00  0.00           H  
HETATM   65  H11 UNL     1       2.245   3.289   4.827  1.00  0.00           H  
HETATM   66  H12 UNL     1       3.281   1.868   6.678  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.943   2.279   7.749  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.407   0.145   6.710  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.247   1.389   6.142  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.754   0.065   4.281  1.00  0.00           H  
HETATM   71  H17 UNL     1       1.631   1.614   4.024  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.709  -1.151   4.898  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.844  -0.453   3.291  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.903  -0.553   4.260  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.495   0.168   5.825  1.00  0.00           H  
HETATM   76  H22 UNL     1       4.385   2.471   4.643  1.00  0.00           H  
HETATM   77  H23 UNL     1       5.887   1.582   4.437  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.346   0.818   2.261  1.00  0.00           H  
HETATM   79  H25 UNL     1       3.650   1.566   2.373  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.261   3.158   2.686  1.00  0.00           H  
HETATM   81  H27 UNL     1       4.595   3.728   2.739  1.00  0.00           H  
HETATM   82  H28 UNL     1       4.222   3.249   0.321  1.00  0.00           H  
HETATM   83  H29 UNL     1       5.672   4.216   0.557  1.00  0.00           H  
HETATM   84  H30 UNL     1       5.724   1.220  -0.077  1.00  0.00           H  
HETATM   85  H31 UNL     1       7.121   2.258   0.248  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.871   2.882  -1.735  1.00  0.00           H  
HETATM   87  H33 UNL     1       6.304   3.872  -1.431  1.00  0.00           H  
HETATM   88  H34 UNL     1       6.767   2.668  -3.487  1.00  0.00           H  
HETATM   89  H35 UNL     1       7.813   2.111  -2.189  1.00  0.00           H  
HETATM   90  H36 UNL     1       5.948  -1.848  -2.472  1.00  0.00           H  
HETATM   91  H37 UNL     1       5.347  -1.373  -4.060  1.00  0.00           H  
HETATM   92  H38 UNL     1       2.975  -1.322  -3.103  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.902  -3.033  -4.524  1.00  0.00           H  
HETATM   94  H40 UNL     1       4.531  -3.977  -3.157  1.00  0.00           H  
HETATM   95  H41 UNL     1      -0.026  -4.253  -4.627  1.00  0.00           H  
HETATM   96  H42 UNL     1      -0.115  -5.977  -5.067  1.00  0.00           H  
HETATM   97  H43 UNL     1      -1.716  -4.652  -6.290  1.00  0.00           H  
HETATM   98  H44 UNL     1      -0.554  -5.283  -7.468  1.00  0.00           H  
HETATM   99  H45 UNL     1      -1.517  -1.647  -7.807  1.00  0.00           H  
HETATM  100  H46 UNL     1      -2.518  -3.098  -7.521  1.00  0.00           H  
HETATM  101  H47 UNL     1      -1.378  -2.990  -8.956  1.00  0.00           H  
HETATM  102  H48 UNL     1       0.784  -2.366  -5.547  1.00  0.00           H  
HETATM  103  H49 UNL     1      -0.330  -1.295  -6.403  1.00  0.00           H  
HETATM  104  H50 UNL     1      -1.045  -2.421  -5.227  1.00  0.00           H  
HETATM  105  H51 UNL     1       0.814  -4.145  -8.532  1.00  0.00           H  
HETATM  106  H52 UNL     1       0.743  -2.373  -8.620  1.00  0.00           H  
HETATM  107  H53 UNL     1       1.690  -3.206  -7.302  1.00  0.00           H  
HETATM  108  H54 UNL     1       3.264  -1.793   1.295  1.00  0.00           H  
HETATM  109  H55 UNL     1       1.714  -0.908   1.229  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.026  -3.860   0.601  1.00  0.00           H  
HETATM  111  H57 UNL     1       1.377  -3.110   2.147  1.00  0.00           H  
HETATM  112  H58 UNL     1       0.130  -2.822  -0.653  1.00  0.00           H  
HETATM  113  H59 UNL     1      -0.384  -3.905   0.706  1.00  0.00           H  
HETATM  114  H60 UNL     1      -0.797  -1.872   2.124  1.00  0.00           H  
HETATM  115  H61 UNL     1      -0.257  -0.829   0.755  1.00  0.00           H  
HETATM  116  H62 UNL     1      -2.563  -2.860   0.471  1.00  0.00           H  
HETATM  117  H63 UNL     1      -1.942  -1.687  -0.715  1.00  0.00           H  
HETATM  118  H64 UNL     1      -4.007  -0.941   0.427  1.00  0.00           H  
HETATM  119  H65 UNL     1      -3.191  -0.946   1.997  1.00  0.00           H  
HETATM  120  H66 UNL     1      -1.514   0.631   1.309  1.00  0.00           H  
HETATM  121  H67 UNL     1      -2.031   0.646  -0.367  1.00  0.00           H  
HETATM  122  H68 UNL     1      -2.712   2.637   0.947  1.00  0.00           H  
HETATM  123  H69 UNL     1      -3.277   1.611   2.254  1.00  0.00           H  
HETATM  124  H70 UNL     1      -5.165   2.676   1.221  1.00  0.00           H  
HETATM  125  H71 UNL     1      -5.337   0.940   1.023  1.00  0.00           H  
HETATM  126  H72 UNL     1      -4.650   3.007  -1.118  1.00  0.00           H  
HETATM  127  H73 UNL     1      -6.176   2.142  -0.857  1.00  0.00           H  
HETATM  128  H74 UNL     1      -3.604   0.923  -1.900  1.00  0.00           H  
HETATM  129  H75 UNL     1      -5.079  -0.024  -1.594  1.00  0.00           H  
HETATM  130  H76 UNL     1      -4.879   0.560  -3.839  1.00  0.00           H  
HETATM  131  H77 UNL     1      -4.683   2.319  -3.459  1.00  0.00           H  
HETATM  132  H78 UNL     1      -6.939   1.781  -4.291  1.00  0.00           H  
HETATM  133  H79 UNL     1      -7.007   2.459  -2.663  1.00  0.00           H  
HETATM  134  H80 UNL     1      -7.178  -0.090  -1.858  1.00  0.00           H  
HETATM  135  H81 UNL     1      -7.190  -0.424  -3.662  1.00  0.00           H  
HETATM  136  H82 UNL     1      -9.303   0.720  -3.912  1.00  0.00           H  
HETATM  137  H83 UNL     1      -9.392  -0.450  -2.581  1.00  0.00           H  
HETATM  138  H84 UNL     1      -9.103   2.593  -2.278  1.00  0.00           H  
HETATM  139  H85 UNL     1     -10.545   1.560  -2.065  1.00  0.00           H  
HETATM  140  H86 UNL     1      -8.679   0.280  -0.381  1.00  0.00           H  
HETATM  141  H87 UNL     1     -10.052   1.291   0.127  1.00  0.00           H  
HETATM  142  H88 UNL     1      -8.430   2.001  -0.048  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   72   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   90   91
CONECT   22   23   35   92
CONECT   23   24   93   94
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   28   29
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   33   34
CONECT   32   99  100  101
CONECT   33  102  103  104
CONECT   34  105  106  107
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50   51  132  133
CONECT   51   52  134  135
CONECT   52   53  136  137
CONECT   53   54  138  139
CONECT   54  140  141  142
END

HMDB0244096
     RDKit          3D
1,2-Distearoyllecithin
142141  0  0  0  0  0  0  0  0999 V2000
    0.6200    5.9501    4.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    6.5645    5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    5.7847    5.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    4.4476    6.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    3.4070    5.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    2.0859    6.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.0677    6.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    0.6686    4.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.1237    4.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.2807    4.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    1.5572    4.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.6317    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    2.9604    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    3.1825    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.2519   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    2.7961   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    2.0594   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.6931   -2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    0.0093   -3.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    0.0258   -2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -1.3328   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.9900   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -3.2897   -3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -3.9165   -3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -5.3215   -4.2959 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6470   -6.3523   -3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -5.8488   -4.6033 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5552   -4.9252   -5.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -4.9863   -5.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -4.6054   -6.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -3.2479   -7.0717 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5322   -2.7640   -7.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -2.3236   -5.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -3.2266   -7.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -2.1034   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.5094   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.8479   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.7317    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -3.0059    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.9548    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.8196    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -1.8466    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.7778    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.5734    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    1.6913    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    1.7996    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    1.9938   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.9759   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032    1.3944   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    1.5691   -3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    0.3236   -2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9086    0.5226   -2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4218    1.5716   -1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    1.2957   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    6.7546    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    5.1671    4.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    5.5277    5.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    6.6506    6.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    7.6289    5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    6.4166    6.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    5.6539    4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    4.5754    7.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    4.0890    6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    3.6397    6.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    3.2885    4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.8683    6.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.2791    7.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.1453    6.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.3889    6.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.0652    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.6137    4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.1513    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -0.4530    3.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5529    4.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    0.1677    5.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.4715    4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.5817    4.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    0.8177    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    1.5660    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611    3.1582    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    3.7283    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    3.2488    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    4.2159    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.2196   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    2.2577    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    2.8823   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    3.8717   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    2.6681   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    2.1111   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9477   -1.8484   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -1.3732   -4.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.3215   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -3.0325   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -3.9767   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -4.2535   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -5.9769   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -4.6522   -6.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -5.2826   -7.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.6467   -7.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -3.0981   -7.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -2.9904   -8.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -2.3660   -5.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.2946   -6.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4210   -5.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -4.1449   -8.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -2.3733   -8.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -3.2058   -7.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.7933    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.9081    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -3.8601    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -3.1104    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.8218   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -3.9045    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -1.8723    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.8291    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.8596    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -1.6867   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -0.9411    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.9456    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.6311    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    0.6462   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    2.6375    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    1.6111    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    2.6761    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    0.9398    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.0067   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    2.1416   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.9232   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.0239   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.5597   -3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    2.3188   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    1.7812   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    2.4589   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -0.0904   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900   -0.4242   -3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    0.7201   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3923   -0.4502   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1027    2.5928   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5449    1.5596   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6791    0.2804   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0522    1.2909    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4300    2.0010   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  0
 21 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 32 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 34107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 51135  1  0
 52136  1  0
 52137  1  0
 53138  1  0
 53139  1  0
 54140  1  0
 54141  1  0
 54142  1  0
M  CHG  2  27  -1  31   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Distearin sn-3-phosphorylcholine	HMDB
1,2-Distearoyl-sn-glycero-3-phosphocholine	HMDB
1,2-Distearoyllecithin, (+-)-isomer	HMDB
1,2-Distearoyllecithin, (R)-isomer	HMDB
1,2-Distearoyllecithin, (S)-isomer	HMDB
1,2-Distearoylphosphatidylcholine	HMDB
4-Hydroxy-N,N,N-trimethyl-10-oxo-7-((1-oxooctadecyl)oxy)-3,5,9-trioxa-4-phosphahepta cosan-1-aminium hydroxide, inner salt, 4-oxide	HMDB
DL-DSPC	HMDB
DSPC R-Isomer	HMDB
L-DSPC	HMDB
L-Distearoyllecithin	HMDB
Distearoyl phosphatidylcholine	HMDB
Distearoyl-sn-glycero-3-phosphocholine	HMDB
Distearoylglycerophosphocholine	HMDB
Distearoylphosphatidylcholine	HMDB

Chemical Formula

C₄₄H₈₈NO₈P

Average Molecular Weight

790.161

Monoisotopic Molecular Weight

789.624755796

IUPAC Name

(2-{[2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2,3-bis(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3

InChI Key

NRJAVPSFFCBXDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a phosphatidylcholine (L-1-LECITHIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0244096)

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	5.92	ALOGPS
logP	9.89	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	234.27 m³·mol⁻¹	ChemAxon
Polarizability	100.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	286.83	30932474
DeepCCS	[M-H]-	284.966	30932474
DeepCCS	[M-2H]-	318.207	30932474
DeepCCS	[M+Na]+	293.07	30932474
AllCCS	[M+H]+	300.6	32859911
AllCCS	[M+H-H2O]+	300.6	32859911
AllCCS	[M+NH4]+	300.6	32859911
AllCCS	[M+Na]+	300.7	32859911
AllCCS	[M-H]-	290.6	32859911
AllCCS	[M+Na-2H]-	294.1	32859911
AllCCS	[M+HCOO]-	298.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.34 minutes	32390414
Predicted by Siyang on May 30, 2022	40.0668 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5671.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	631.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	442.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	286.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1164.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1987.9 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	1705.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	440.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4234.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1134.3 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	3791.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1324.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	841.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	562.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	535.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Distearoyllecithin	CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4943.9	Standard polar	33892256
1,2-Distearoyllecithin	CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4662.5	Standard non polar	33892256
1,2-Distearoyllecithin	CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5159.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 10V, Negative-QTOF	splash10-00di-0000000090-8d8961609825ea709c49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 20V, Negative-QTOF	splash10-00di-0010000090-f7996170a024c752340f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 40V, Negative-QTOF	splash10-00f0-0090000090-e9a8809d31666478e408	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 10V, Positive-QTOF	splash10-0006-0000000900-7c7c1efe323517419c4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 20V, Positive-QTOF	splash10-000x-0600000900-f1f48621fb55b834be95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 40V, Positive-QTOF	splash10-001i-1900021300-388a48da0e6ae0a0072e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 10V, Positive-QTOF	splash10-03di-0000000090-3434488ecfdaf483de23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 20V, Positive-QTOF	splash10-03di-0000000190-862bfc2d54a2ebce890c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 40V, Positive-QTOF	splash10-004k-0900139110-995ac5cf873b9274ded4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 10V, Positive-QTOF	splash10-0002-0000000900-feb8fe305e58d5ba45d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 20V, Positive-QTOF	splash10-0002-0000000900-7e57e6a575446f79a52a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoyllecithin 40V, Positive-QTOF	splash10-03di-0200249400-5e136320a59528e74a7d	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

58655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65146

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 1,2-Distearoyllecithin (HMDB0244096)

MOL for HMDB0244096 (1,2-Distearoyllecithin)

3D MOL for HMDB0244096 (1,2-Distearoyllecithin)

3D SDF for HMDB0244096 (1,2-Distearoyllecithin)

3D-SDF for HMDB0244096 (1,2-Distearoyllecithin)

PDB for HMDB0244096 (1,2-Distearoyllecithin)

3D PDB for HMDB0244096 (1,2-Distearoyllecithin)

SMILES for HMDB0244096 (1,2-Distearoyllecithin)

INCHI for HMDB0244096 (1,2-Distearoyllecithin)

Structure for HMDB0244096 (1,2-Distearoyllecithin)

3D Structure for HMDB0244096 (1,2-Distearoyllecithin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra