NP-MRD: Showing NP-Card for 3a,7a-Dihydroxy-5b-cholestanoyl-CoA (NP0086887)

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Record Information

Version

2.0

Created at

2022-05-11 16:33:48 UTC

Updated at

2022-05-11 16:33:48 UTC

NP-MRD ID

NP0086887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,7a-Dihydroxy-5b-cholestanoyl-CoA

Description

PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)), also known as PC(22:4/18:1) Or phosphatidylcholine(22:4/18:1), 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. Thus, PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) is considered to be a glycerophosphocholine lipid molecule. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)), in particular, consists of one chain of adrenic acid at the C-1 position and one chain of vaccenic acid at the C-2 position. PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) exists in all eukaryotes, ranging from yeast to humans. Within humans, PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) can be biosynthesized from S-adenosylmethionine and pe-nme2(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)); which is mediated by the enzyme phosphatidylethanolamine N-methyltransferase. In addition, cytidine monophosphate and PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) can be biosynthesized from CDP-choline and DG(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)/0:0); Which is mediated by the enzyme choline/ethanolaminephosphotransferase. PCs can be synthesized via three different routes. In humans, PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) is involved in phosphatidylcholine biosynthesis. 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. The adrenic acid moiety is derived from animal fats, while the vaccenic acid moiety is derived from butter fat and animal fat. It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Fatty acids containing 16, 18 and 20 carbons are the most common. 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. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. A third route to PC synthesis involves the conversion of either PS or PE to PC. PC(22:4(7Z,10Z,13Z,16Z)/18:1(11Z)) is a phosphatidylcholine (PC or GPCho).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219232D          

 79 85  0  0  1  0            999 V2000
   21.9791  -15.8878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6170   -9.3776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7694  -22.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020  -22.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2738  -17.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5553  -13.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1636   -7.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4770   -5.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2617   -6.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4879   -8.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6825  -11.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5917  -12.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3045   -4.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5514   -7.2988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8788   -7.4406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2335  -12.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7441   -7.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0408  -11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2970  -11.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5676  -22.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
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  3 12  1  0  0  0  0
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  4 22  1  0  0  0  0
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 41  5  1  6  0  0  0
 50  6  1  6  0  0  0
  7 57  2  0  0  0  0
  8 60  2  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 63 10  1  1  0  0  0
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 12 68  1  0  0  0  0
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 17 74  1  0  0  0  0
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M  END

     RDKit          3D

158164  0  0  0  0  0  0  0  0999 V2000
   -7.0200   -3.1287    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243   -2.4108    0.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3372   -1.4548    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3557   -0.3824    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961   -0.7434    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    0.6141    2.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7165    1.3591    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    0.3391    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    0.7430    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.5293    3.6878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.8498    3.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.7937    2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.4453    1.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -0.2754    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.4286    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.0857   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    0.8403   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2288   -0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.3248    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.3904    1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1041   -1.3346   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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   22.7864  -15.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0427  -14.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1063  -13.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9136  -13.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1699  -13.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8883   -6.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7087   -6.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5514   -7.2988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8788   -7.4406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2335  -12.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7441   -7.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0408  -11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3425   -7.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2970  -11.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8003   -8.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9537   -7.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5534  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5128  -10.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0813  -11.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7392   -7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3023   -6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676  -22.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  2  0  0  0  0
 41  5  1  6  0  0  0
 50  6  1  6  0  0  0
  7 57  2  0  0  0  0
  8 60  2  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 63 10  1  1  0  0  0
 64 11  1  1  0  0  0
 12 68  1  0  0  0  0
 13 67  2  0  0  0  0
 14 69  1  0  0  0  0
 17 74  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 62  1  0  0  0  0
 25 67  1  0  0  0  0
 66 26  1  6  0  0  0
 26 70  1  0  0  0  0
 26 72  1  0  0  0  0
 27 72  2  0  0  0  0
 27 73  1  0  0  0  0
 28 70  2  0  0  0  0
 28 78  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  2  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 40  1  0  0  0  0
 32 36  1  0  0  0  0
 32 38  1  0  0  0  0
 32 45  1  1  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 35 44  1  0  0  0  0
 35 48  1  1  0  0  0
 36 42  1  0  0  0  0
 36 46  1  0  0  0  0
 37 43  1  0  0  0  0
 37 47  1  0  0  0  0
 37 79  1  1  0  0  0
 38 39  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 44 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 50  1  0  0  0  0
 49 50  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 71  1  0  0  0  0
 70 73  1  0  0  0  0
 71 74  1  0  0  0  0
 71 75  1  0  0  0  0
 71 76  1  0  0  0  0
 73 77  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1

> <INCHI_KEY>
SBYLHTNKEWSLBA-CPRJDYHCSA-N

> <FORMULA>
C48H80N7O19P3S

> <MOLECULAR_WEIGHT>
1184.171

> <EXACT_MASS>
1183.444253639

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
117.46320348956374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
-1.6064360236330166

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
404.08999999999986

> <JCHEM_REFRACTIVITY>
282.6146

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
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  S   UNK     0      41.028 -29.657   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      59.529  -9.551   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      55.404 -15.723   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      53.418 -17.505   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      33.170 -41.603   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.830 -41.635   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      41.578 -32.267   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      43.970 -24.948   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      60.039 -14.657   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      58.757 -10.884   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      62.089 -11.240   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      56.911 -15.406   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      47.941 -21.385   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      51.505 -23.360   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      58.197  -8.779   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      60.302  -8.219   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      52.940 -18.969   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      53.897 -16.041   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      60.862 -10.324   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      55.086 -14.217   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      55.721 -17.230   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      54.882 -17.983   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.955 -17.026   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      44.520 -27.558   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      48.491 -23.995   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      62.779 -14.518   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      64.616 -16.183   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      64.431 -12.249   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      67.039 -12.812   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      67.854 -15.352   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      33.136 -38.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.136 -36.935   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.802 -39.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.469 -38.475   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.067 -39.255   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.593 -36.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.055 -40.859   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.802 -36.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.469 -36.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.593 -38.944   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.827 -40.849   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.492 -37.705   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.444 -41.661   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.640 -38.387   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.136 -35.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.072 -35.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.614 -41.706   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.079 -37.715   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.180 -39.199   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.167 -40.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.578 -34.684   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.043 -33.855   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.057 -33.220   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.564 -32.902   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.042 -31.439   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.014 -30.292   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.549 -31.121   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.535 -29.340   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.013 -27.876   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.998 -26.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      46.505 -25.777   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      46.984 -24.313   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      59.525 -12.219   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      61.056 -12.382   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      58.896 -13.624   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      61.374 -13.889   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      48.969 -22.532   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      57.389 -13.942   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      50.476 -22.214   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      64.106 -13.754   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      50.954 -20.750   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      63.094 -16.016   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      65.247 -14.788   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      51.433 -19.286   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      49.491 -20.272   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      52.418 -21.228   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      66.713 -14.317   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      65.898 -11.778   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      29.060 -42.091   0.000  0.00  0.00           H+0
CONECT    1   57   58                                                       
CONECT    2   10   15   16   19                                             
CONECT    3   12   18   20   21                                             
CONECT    4   17   18   22   23                                             
CONECT    5   41                                                            
CONECT    6   50                                                            
CONECT    7   57                                                            
CONECT    8   60                                                            
CONECT    9   65   66                                                       
CONECT   10    2   63                                                       
CONECT   11   64                                                            
CONECT   12    3   68                                                       
CONECT   13   67                                                            
CONECT   14   69                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    4   74                                                       
CONECT   18    3    4                                                       
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24   59   60                                                       
CONECT   25   62   67                                                       
CONECT   26   66   70   72                                                  
CONECT   27   72   73                                                       
CONECT   28   70   78                                                       
CONECT   29   77   78                                                       
CONECT   30   77                                                            
CONECT   31   32   33   40                                                  
CONECT   32   31   36   38   45                                             
CONECT   33   31   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   37   44   48                                             
CONECT   36   32   42   46                                                  
CONECT   37   35   43   47   79                                             
CONECT   38   32   39                                                       
CONECT   39   34   38                                                       
CONECT   40   31   42                                                       
CONECT   41    5   33   43                                                  
CONECT   42   36   40                                                       
CONECT   43   37   41                                                       
CONECT   44   35   49                                                       
CONECT   45   32                                                            
CONECT   46   36   51   52                                                  
CONECT   47   37   50                                                       
CONECT   48   35                                                            
CONECT   49   44   50                                                       
CONECT   50    6   47   49                                                  
CONECT   51   46   53                                                       
CONECT   52   46                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57    1    7   55                                                  
CONECT   58    1   59                                                       
CONECT   59   24   58                                                       
CONECT   60    8   24   61                                                  
CONECT   61   60   62                                                       
CONECT   62   25   61                                                       
CONECT   63   10   64   65                                                  
CONECT   64   11   63   66                                                  
CONECT   65    9   63   68                                                  
CONECT   66    9   26   64                                                  
CONECT   67   13   25   69                                                  
CONECT   68   12   65                                                       
CONECT   69   14   67   71                                                  
CONECT   70   26   28   73                                                  
CONECT   71   69   74   75   76                                             
CONECT   72   26   27                                                       
CONECT   73   27   70   77                                                  
CONECT   74   17   71                                                       
CONECT   75   71                                                            
CONECT   76   71                                                            
CONECT   77   29   30   73                                                  
CONECT   78   28   29                                                       
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

View in JSmol

Synonyms

Value	Source
PC(22:4/18:1)	HMDB
Phosphatidylcholine(22:4/18:1)	HMDB
Phosphatidylcholine(40:5)	HMDB
1-Adrenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	HMDB
GPCho(40:5)	HMDB
Lecithin	HMDB
PC(40:5)	HMDB
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	HMDB
GPCho(22:4/18:1)	HMDB
3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-CoA	HMDB
3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-coenzyme A	HMDB
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA	HMDB
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-coenzyme A	HMDB
DHCA	HMDB

Chemical Formula

C₄₈H₈₀N₇O₁₉P₃S

Average Mass

1184.1710 Da

Monoisotopic Mass

1183.44425 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1

InChI Key

SBYLHTNKEWSLBA-CPRJDYHCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Diacylglycerophosphocholines (LMGP01012231 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.86	ALOGPS
logP	-1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	404.09 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	282.61 m³·mol⁻¹	ChemAxon
Polarizability	117.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0008629

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53479251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3a,7a-Dihydroxy-5b-cholestanoyl-CoA (NP0086887)

MOL for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

3D MOL for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

3D SDF for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

3D-SDF for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

PDB for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

3D PDB for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

SMILES for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

INCHI for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

Structure for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)

3D Structure for NP0086887 (3a,7a-Dihydroxy-5b-cholestanoyl-CoA)