Hmdb loader

Showing metabocard for PC(20:1(11Z)/15:0) (HMDB0008297)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 01:34:39 UTC
Update Date2022-11-30 19:03:11 UTC
HMDB IDHMDB0008297
Secondary Accession Numbers
  • HMDB08297
Metabolite Identification
Common NamePC(20:1(11Z)/15:0)
DescriptionPC(20:1(11Z)/15:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(20:1(11Z)/15:0), in particular, consists of one chain of eicosenoic acid at the C-1 position and one chain of pentadecanoic acid at the C-2 position. The eicosenoic acid moiety is derived from vegetable oils and cod oils, while the pentadecanoic acid moiety is derived from dairy products and milk fat. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
Data?1582752561
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0008297 (PC(20:1(11Z)/15:0))


  Mrv0541 02231222162D          

 54 53  0  0  1  0            999 V2000
   18.7636  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0584  -10.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3532  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4687  -10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480  -10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0584  -11.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1739  -10.2488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5811  -10.9540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7668   -9.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8791   -9.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5842  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2895   -9.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9946  -10.2488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.5875  -10.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6473   -9.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6998  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3612  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0757  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7902  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5046  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9336  -10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9336   -9.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0568  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4858  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2001  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9148  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3437  -11.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3437  -12.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8770  -11.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
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 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 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
 26 27  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  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  2  0  0  0  0
 52  6  1  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0008297 (PC(20:1(11Z)/15:0))

HMDB0008297
     RDKit          3D
PC(20:1(11Z)/15:0)
137136  0  0  0  0  0  0  0  0999 V2000
    2.5009  -10.3380    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -9.7174    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -9.3421    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -8.3415    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -7.9898    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -7.0153    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -5.7427    2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -4.6740    3.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -4.3030    3.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.0905    3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -2.0176    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -0.9215    4.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.2456    4.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.0823    3.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.1895    3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.8243    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.8910    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.6577   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.9080   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    1.7939   -2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    2.8336   -2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    1.5473   -3.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    2.2477   -4.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    3.6379   -5.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190    3.6459   -4.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    3.2021   -3.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    3.1853   -3.2918 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3472    4.1463   -4.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    3.6367   -1.6820 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2603    1.6491   -3.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    1.2406   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.1612   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -0.6985   -1.6723 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.4425   -1.5163   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -1.5452   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    0.3577   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    4.4804   -4.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    5.6530   -4.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    5.8921   -5.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    6.6123   -3.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    5.8845   -2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    6.6651   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148    7.1667   -1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    6.2241   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    5.0766   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    4.3078   -2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    3.0761   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    2.0831   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562    0.7945   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.1512   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -1.4834   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -1.3518    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -2.7767    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -9.5694    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599  -11.0048    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796  -10.9785    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -8.8023    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965  -10.4207   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492  -10.2693    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -8.9021   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -8.8056    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -7.4889    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -8.9323    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -7.6017    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -7.4942    3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -6.8163    2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -5.9714    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -5.3609    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -3.9372    3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -5.2371    4.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -5.1278    4.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.8415    3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -2.2039    3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.5199    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -0.6657    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.4062    5.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.9589    4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    0.8176    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.8942    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.4119    5.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.0270    3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    1.8974    4.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    2.2429    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    2.6923    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    0.6915    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.0741    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    1.9997    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    2.5852   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.0575   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    0.7332   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.6836   -5.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    2.3018   -5.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    4.0287   -6.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    2.9754   -5.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    4.6703   -5.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378    1.9763   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.2114   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.7716   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -0.1764   -3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29  -1  33   1
M  END
Download

3D SDF for HMDB0008297 (PC(20:1(11Z)/15:0))


  Mrv0541 02231222162D          

 54 53  0  0  1  0            999 V2000
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  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0008297

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h20-21,41H,6-19,22-40H2,1-5H3/b21-20-/t41-/m1/s1

> <INCHI_KEY>
VATZLDBYQIOABD-HFWGUVFESA-N

> <FORMULA>
C43H84NO8P

> <MOLECULAR_WEIGHT>
774.1027

> <EXACT_MASS>
773.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8880753234179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
9.085580717528252

> <ALOGPS_LOGS>
-7.61

> <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>
230.78470000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0008297 (PC(20:1(11Z)/15:0))

HMDB0008297
     RDKit          3D
PC(20:1(11Z)/15:0)
137136  0  0  0  0  0  0  0  0999 V2000
    2.5009  -10.3380    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -9.7174    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2783   -8.3415    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -7.9898    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -7.0153    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -5.7427    2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3401   -4.3030    3.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.0905    3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -2.0176    3.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0876    3.6379   -5.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9740    4.6703   -5.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3209   -0.8859   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7853   -2.1122   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1387    0.9355   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6944    4.9837   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    6.1678   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5276    7.8332   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    7.9220   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0238    6.8245   -2.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    5.3957   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    4.3656   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    4.9784   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0245   -3.3655    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
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 33 35  1  0
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 24 37  1  0
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 34101  1  0
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 51131  1  0
 51132  1  0
 52133  1  0
 52134  1  0
 53135  1  0
 53136  1  0
 53137  1  0
M  CHG  2  29  -1  33   1
M  END
Download

PDB for HMDB0008297 (PC(20:1(11Z)/15:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      35.025 -19.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.709 -19.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.393 -19.131   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      36.342 -19.891   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.076 -19.891   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.709 -21.411   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      37.658 -19.131   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      38.418 -20.447   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      36.898 -17.815   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.974 -18.371   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      40.291 -19.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.607 -18.371   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      42.923 -19.131   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      42.163 -20.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.142 -17.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.240 -19.891   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.403 -19.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.736 -19.891   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.070 -19.121   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.404 -19.891   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.737 -19.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.071 -19.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.405 -19.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.738 -19.891   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.072 -19.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.406 -19.121   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.739 -19.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.073 -19.121   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.407 -19.891   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.741 -19.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.074 -19.891   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.408 -19.121   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.742 -19.891   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.075 -19.121   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.409 -19.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.743 -19.121   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.743 -17.581   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.724 -22.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.058 -21.411   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.392 -22.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.725 -21.411   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.059 -22.180   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.393 -21.411   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.727 -22.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.060 -21.411   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.373 -22.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.706 -21.411   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.040 -22.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.374 -21.411   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.708 -22.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.041 -21.411   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.375 -22.180   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      32.375 -23.708   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      35.237 -20.918   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   54                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   36                                                       
CONECT    6    2   52                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    5   37                                                  
CONECT   37   36                                                            
CONECT   38   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    6                                                  
CONECT   53   52                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0008297 (PC(20:1(11Z)/15:0))

COMPND    HMDB0008297
HETATM    1  C1  UNL     1       2.501 -10.338   1.524  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.874  -9.717   0.310  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.420  -9.342   0.519  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.278  -8.342   1.653  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.166  -7.990   1.822  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.441  -7.015   2.921  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.704  -5.743   2.659  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.947  -4.674   3.728  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.340  -4.303   3.843  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.762  -3.090   3.621  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.871  -2.018   3.242  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.978  -0.921   4.306  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.094   0.246   4.027  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.379  -0.082   3.981  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.155   1.190   3.699  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.806   1.824   2.390  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.105   0.891   1.216  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.720   1.658  -0.022  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.978   0.908  -1.307  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.566   1.794  -2.441  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.072   2.834  -2.167  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.842   1.547  -3.745  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.561   2.248  -4.894  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.088   3.638  -5.002  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.619   3.646  -4.814  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.957   3.202  -3.559  1.00  0.00           O  
HETATM   27  P1  UNL     1       4.619   3.185  -3.292  1.00  0.00           P  
HETATM   28  O4  UNL     1       5.347   4.146  -4.186  1.00  0.00           O  
HETATM   29  O5  UNL     1       4.887   3.637  -1.682  1.00  0.00           O1-
HETATM   30  O6  UNL     1       5.260   1.649  -3.509  1.00  0.00           O  
HETATM   31  C24 UNL     1       6.029   1.241  -2.413  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.542  -0.161  -2.728  1.00  0.00           C  
HETATM   33  N1  UNL     1       7.352  -0.698  -1.672  1.00  0.00           N1+
HETATM   34  C26 UNL     1       8.442  -1.516  -2.158  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.542  -1.545  -0.784  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.914   0.358  -0.873  1.00  0.00           C  
HETATM   37  O7  UNL     1       0.488   4.480  -4.056  1.00  0.00           O  
HETATM   38  C29 UNL     1      -0.135   5.653  -4.531  1.00  0.00           C  
HETATM   39  O8  UNL     1      -0.112   5.892  -5.754  1.00  0.00           O  
HETATM   40  C30 UNL     1      -0.822   6.612  -3.611  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.088   5.884  -2.319  1.00  0.00           C  
HETATM   42  C32 UNL     1      -1.803   6.665  -1.275  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.115   7.167  -1.743  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.091   6.224  -2.280  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.558   5.077  -1.468  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.581   4.308  -2.307  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.113   3.076  -1.653  1.00  0.00           C  
HETATM   48  C38 UNL     1      -4.981   2.083  -1.384  1.00  0.00           C  
HETATM   49  C39 UNL     1      -5.556   0.794  -0.787  1.00  0.00           C  
HETATM   50  C40 UNL     1      -4.396  -0.151  -0.561  1.00  0.00           C  
HETATM   51  C41 UNL     1      -4.848  -1.483  -0.028  1.00  0.00           C  
HETATM   52  C42 UNL     1      -5.557  -1.352   1.278  1.00  0.00           C  
HETATM   53  C43 UNL     1      -5.964  -2.777   1.698  1.00  0.00           C  
HETATM   54  H1  UNL     1       2.957  -9.569   2.196  1.00  0.00           H  
HETATM   55  H2  UNL     1       3.360 -11.005   1.232  1.00  0.00           H  
HETATM   56  H3  UNL     1       1.780 -10.979   2.102  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.451  -8.802   0.044  1.00  0.00           H  
HETATM   58  H5  UNL     1       1.997 -10.421  -0.531  1.00  0.00           H  
HETATM   59  H6  UNL     1      -0.149 -10.269   0.692  1.00  0.00           H  
HETATM   60  H7  UNL     1       0.072  -8.902  -0.446  1.00  0.00           H  
HETATM   61  H8  UNL     1       0.671  -8.806   2.577  1.00  0.00           H  
HETATM   62  H9  UNL     1       0.930  -7.489   1.370  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.701  -8.932   2.068  1.00  0.00           H  
HETATM   64  H11 UNL     1      -1.576  -7.602   0.850  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.136  -7.494   3.883  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.540  -6.816   2.931  1.00  0.00           H  
HETATM   67  H14 UNL     1       0.379  -5.971   2.587  1.00  0.00           H  
HETATM   68  H15 UNL     1      -1.007  -5.361   1.654  1.00  0.00           H  
HETATM   69  H16 UNL     1      -0.179  -3.937   3.644  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.701  -5.237   4.693  1.00  0.00           H  
HETATM   71  H18 UNL     1      -3.033  -5.128   4.133  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.832  -2.841   3.720  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.826  -2.204   3.093  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.347  -1.520   2.328  1.00  0.00           H  
HETATM   75  H22 UNL     1      -3.014  -0.666   4.522  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.581  -1.406   5.243  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.214   0.959   4.883  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.435   0.818   3.139  1.00  0.00           H  
HETATM   79  H26 UNL     1       0.653  -0.894   3.310  1.00  0.00           H  
HETATM   80  H27 UNL     1       0.661  -0.412   5.009  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.254   1.027   3.785  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.899   1.897   4.529  1.00  0.00           H  
HETATM   83  H30 UNL     1      -0.199   2.243   2.364  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.511   2.692   2.256  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.192   0.691   1.267  1.00  0.00           H  
HETATM   86  H33 UNL     1       0.575  -0.074   1.321  1.00  0.00           H  
HETATM   87  H34 UNL     1      -0.335   2.000   0.018  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.364   2.585  -0.010  1.00  0.00           H  
HETATM   89  H36 UNL     1       0.475  -0.057  -1.348  1.00  0.00           H  
HETATM   90  H37 UNL     1       2.068   0.733  -1.426  1.00  0.00           H  
HETATM   91  H38 UNL     1       0.991   1.684  -5.772  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.533   2.302  -5.137  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.915   4.029  -6.014  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.068   2.975  -5.570  1.00  0.00           H  
HETATM   95  H42 UNL     1       2.974   4.670  -5.027  1.00  0.00           H  
HETATM   96  H43 UNL     1       6.838   1.976  -2.289  1.00  0.00           H  
HETATM   97  H44 UNL     1       5.392   1.211  -1.509  1.00  0.00           H  
HETATM   98  H45 UNL     1       5.606  -0.772  -2.887  1.00  0.00           H  
HETATM   99  H46 UNL     1       7.049  -0.176  -3.709  1.00  0.00           H  
HETATM  100  H47 UNL     1       8.781  -2.155  -1.315  1.00  0.00           H  
HETATM  101  H48 UNL     1       8.124  -2.210  -2.959  1.00  0.00           H  
HETATM  102  H49 UNL     1       9.321  -0.886  -2.463  1.00  0.00           H  
HETATM  103  H50 UNL     1       6.015  -0.969  -0.016  1.00  0.00           H  
HETATM  104  H51 UNL     1       7.203  -2.280  -0.278  1.00  0.00           H  
HETATM  105  H52 UNL     1       5.785  -2.112  -1.352  1.00  0.00           H  
HETATM  106  H53 UNL     1       8.489   1.068  -1.489  1.00  0.00           H  
HETATM  107  H54 UNL     1       8.602  -0.028  -0.097  1.00  0.00           H  
HETATM  108  H55 UNL     1       7.139   0.936  -0.316  1.00  0.00           H  
HETATM  109  H56 UNL     1      -1.769   6.926  -4.103  1.00  0.00           H  
HETATM  110  H57 UNL     1      -0.162   7.462  -3.390  1.00  0.00           H  
HETATM  111  H58 UNL     1      -0.100   5.499  -1.949  1.00  0.00           H  
HETATM  112  H59 UNL     1      -1.694   4.984  -2.608  1.00  0.00           H  
HETATM  113  H60 UNL     1      -1.828   6.168  -0.288  1.00  0.00           H  
HETATM  114  H61 UNL     1      -1.166   7.586  -1.087  1.00  0.00           H  
HETATM  115  H62 UNL     1      -3.528   7.833  -0.926  1.00  0.00           H  
HETATM  116  H63 UNL     1      -2.885   7.922  -2.560  1.00  0.00           H  
HETATM  117  H64 UNL     1      -3.790   5.821  -3.293  1.00  0.00           H  
HETATM  118  H65 UNL     1      -5.024   6.825  -2.537  1.00  0.00           H  
HETATM  119  H66 UNL     1      -5.101   5.396  -0.546  1.00  0.00           H  
HETATM  120  H67 UNL     1      -3.798   4.366  -1.163  1.00  0.00           H  
HETATM  121  H68 UNL     1      -6.395   4.978  -2.642  1.00  0.00           H  
HETATM  122  H69 UNL     1      -5.027   4.007  -3.243  1.00  0.00           H  
HETATM  123  H70 UNL     1      -6.546   3.339  -0.653  1.00  0.00           H  
HETATM  124  H71 UNL     1      -6.887   2.626  -2.302  1.00  0.00           H  
HETATM  125  H72 UNL     1      -4.458   1.812  -2.321  1.00  0.00           H  
HETATM  126  H73 UNL     1      -4.305   2.481  -0.612  1.00  0.00           H  
HETATM  127  H74 UNL     1      -6.261   0.338  -1.496  1.00  0.00           H  
HETATM  128  H75 UNL     1      -6.081   0.988   0.159  1.00  0.00           H  
HETATM  129  H76 UNL     1      -3.666   0.275   0.164  1.00  0.00           H  
HETATM  130  H77 UNL     1      -3.909  -0.365  -1.558  1.00  0.00           H  
HETATM  131  H78 UNL     1      -5.487  -2.001  -0.802  1.00  0.00           H  
HETATM  132  H79 UNL     1      -3.930  -2.111   0.077  1.00  0.00           H  
HETATM  133  H80 UNL     1      -6.486  -0.788   1.224  1.00  0.00           H  
HETATM  134  H81 UNL     1      -4.909  -0.935   2.075  1.00  0.00           H  
HETATM  135  H82 UNL     1      -6.673  -3.189   0.964  1.00  0.00           H  
HETATM  136  H83 UNL     1      -6.342  -2.708   2.718  1.00  0.00           H  
HETATM  137  H84 UNL     1      -5.024  -3.366   1.723  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   91   92
CONECT   24   25   37   93
CONECT   25   26   94   95
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34   35   36
CONECT   34  100  101  102
CONECT   35  103  104  105
CONECT   36  106  107  108
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53  135  136  137
END
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SMILES for HMDB0008297 (PC(20:1(11Z)/15:0))

CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for HMDB0008297 (PC(20:1(11Z)/15:0))

InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h20-21,41H,6-19,22-40H2,1-5H3/b21-20-/t41-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PC(20:1/15:0)HMDB
GPCho(35:1)HMDB
Phosphatidylcholine(20:1/15:0)HMDB
Phosphatidylcholine(35:1)HMDB
LecithinHMDB
PC(35:1)HMDB
1-Eicosenoyl-2-pentadecanoyl-sn-glycero-3-phosphocholineHMDB
1-(11-Eicosenoyl)-2-pentadecanoyl-sn-glycero-3-phosphocholineHMDB
GPCho(20:1/15:0)HMDB
PC(20:1(11Z)/15:0)Lipid Annotator
Chemical FormulaC43H84NO8P
Average Molecular Weight774.1027
Monoisotopic Molecular Weight773.593455181
IUPAC Name(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Namelecithin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h20-21,41H,6-19,22-40H2,1-5H3/b21-20-/t41-/m1/s1
InChI KeyVATZLDBYQIOABD-HFWGUVFESA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP5.74ALOGPS
logP9.09ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity230.78 m³·mol⁻¹ChemAxon
Polarizability95.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+292.27930932474
DeepCCS[M-H]-290.45430932474
DeepCCS[M-2H]-323.69730932474
DeepCCS[M+Na]+297.88530932474
AllCCS[M+H]+292.632859911
AllCCS[M+H-H2O]+292.532859911
AllCCS[M+NH4]+292.732859911
AllCCS[M+Na]+292.832859911
AllCCS[M-H]-284.832859911
AllCCS[M+Na-2H]-289.132859911
AllCCS[M+HCOO]-293.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.98 minutes32390414
Predicted by Siyang on May 30, 202238.2877 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid89.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5525.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid546.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid416.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid270.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1159.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1941.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1542.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)441.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4104.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1119.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3616.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1253.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid819.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA506.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(20:1(11Z)/15:0)CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C4882.2Standard polar33892256
PC(20:1(11Z)/15:0)CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C4476.6Standard non polar33892256
PC(20:1(11Z)/15:0)CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C5055.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PC(20:1(11Z)/15:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 10V, Positive-QTOFsplash10-00di-0000000900-c79fe9726c52a608445b2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 20V, Positive-QTOFsplash10-00e9-0600000900-2c09a1a5276cb3aee5d92017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 40V, Positive-QTOFsplash10-001i-1900230300-8e924f8fe3134839cc8c2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 10V, Positive-QTOFsplash10-001i-0000000900-73056a9bd09c4e07c0142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 20V, Positive-QTOFsplash10-001i-0000000900-b4a912047810b1b993d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 40V, Positive-QTOFsplash10-007t-0100690300-76209d53c5e616ab99862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 10V, Positive-QTOFsplash10-00di-0000000900-0eb6d0b269f4b06031eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 20V, Positive-QTOFsplash10-00e9-0600000900-a511bbee6f0ca34007fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 40V, Positive-QTOFsplash10-001i-1900230300-5f140ea55613232bbbfd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 10V, Negative-QTOFsplash10-0a4i-0000000090-9697a46199060494dd322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 20V, Negative-QTOFsplash10-0a4i-0011000090-772cfddea74f4de86d922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 40V, Negative-QTOFsplash10-0a4l-0099000090-6caee32c8ea47aa8a65b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 10V, Positive-QTOFsplash10-0002-0000000900-340ae2e57db430b44c962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 20V, Positive-QTOFsplash10-0002-0000000900-01df1a3a4bdf9298a0bd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 40V, Positive-QTOFsplash10-01ot-0900449300-b609cd76010cbd387fca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 10V, Negative-QTOFsplash10-00di-0000000900-2e8696180a8cab91706e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 20V, Negative-QTOFsplash10-00di-0043030900-c339de141906ce85b02c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(20:1(11Z)/15:0) 40V, Negative-QTOFsplash10-0btc-6297600000-2188a8e1af04cf0d5a8b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.015 +/- 0.006 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood8.600 +/- 2.606 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52923097
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters