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Showing metabocard for (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA (HMDB0060307)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:51:41 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060307
Secondary Accession Numbers
  • HMDB60307
Metabolite Identification
Common Name(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
Description(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA, also known as (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA or (25S)-thca-CoA, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA is considered to be a bile acid. Based on a literature review a small amount of articles have been published on (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA.
Structure
Data?1563866041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)


  Mrv0541 05161317512D          

 79 85  0  0  0  0            999 V2000
    0.3340    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8100    3.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)

HMDB0060307
     RDKit          3D
(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
159165  0  0  0  0  0  0  0  0999 V2000
   -3.1903    0.2572    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.8853   -0.9415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1911    0.5197   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    1.1360   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317    0.7573   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435   -0.7246   -1.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7045   -1.2240   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5214   -0.9462   -1.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7957   -2.4236   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9463   -2.5339   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6450   -1.2390   -0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.3256    1.4708   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1686    0.9560   -1.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7320    0.4825   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2493    0.9626    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8117   -1.4015   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -2.0692   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.0364   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4647    0.1078    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4866   -0.5711   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239   -0.5067   -0.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5850   -0.7271    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -0.3698   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7812   -0.1904    0.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512    0.5352    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6276    0.6135    2.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6063   -0.0617    2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9402   -0.3000    2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4023    0.3034    3.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6456   -1.0504    1.8085 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1413   -1.5351    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8627   -1.2853    0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)


  Mrv0541 05161317512D          

 79 85  0  0  0  0            999 V2000
    0.3340    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7326   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6170    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8100    3.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3042   -6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1342    2.5806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6185   -7.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931   -0.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786   -9.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8917   -7.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9943   -8.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   -1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9063    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   -7.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991   -9.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -8.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491   -4.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241   -6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4471   -4.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -4.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510   -6.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   -3.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5192   -6.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386   -8.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   -5.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -8.3600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366   -5.5924    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   -4.3549    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.6576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 25  1  1  6  0  0  0
 25  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060307

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

> <INCHI_KEY>
MNYDLIUNNOCPHG-SEGQUPMDSA-N

> <FORMULA>
C48H80N7O20P3S

> <MOLECULAR_WEIGHT>
1200.17

> <EXACT_MASS>
1199.439168261

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
121.15805187544397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-2.4328681652761333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9024440362233381

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206408967685794

> <JCHEM_PKA_STRONGEST_BASIC>
4.926933589091019

> <JCHEM_POLAR_SURFACE_AREA>
431.30000000000007

> <JCHEM_REFRACTIVITY>
285.17350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)

HMDB0060307
     RDKit          3D
(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
159165  0  0  0  0  0  0  0  0999 V2000
   -3.1903    0.2572    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.8853   -0.9415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1911    0.5197   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    1.1360   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317    0.7573   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0435   -0.7246   -1.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7045   -1.2240   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5214   -0.9462   -1.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7957   -2.4236   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9463   -2.5339   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6450   -1.2390   -0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6983   -0.8683    0.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2927    0.4394   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3256    1.4708   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1686    0.9560   -1.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7320    0.4825   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4757   -0.2156   -0.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1936    0.0867    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2493    0.9626    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6166    1.8922    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3135    1.7677   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4786    2.1401    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1226    0.8621    1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.7024    0.1205    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1156    0.1342    2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8439   -0.2010    1.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0524   -1.4269    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8212   -1.9129   -0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1084   -1.9713   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    2.3519   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    3.2147   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    2.9193   -0.1822 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    1.8151   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.7980    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -0.1387    0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.1110    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -2.0156    2.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.1138    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -2.3304    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -2.1577    0.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -1.4015   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -2.0692   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.0364   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6438    0.1153   -1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.9314    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    2.3516    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    0.9836    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    0.4045    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    1.2451    1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    0.6995    2.5557 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6870    0.5339    4.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -0.7889    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    1.8966    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659    1.4899    0.6558 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.6327    1.6062   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    2.7760    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647    0.1078    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4866   -0.5711   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239   -0.5067   -0.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5850   -0.7271    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -0.3698   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7812   -0.1904    0.9700 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512    0.5352    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6276    0.6135    2.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6063   -0.0617    2.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9402   -0.3000    2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4023    0.3034    3.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6456   -1.0504    1.8085 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1413   -1.5351    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8627   -1.2853    0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0884   -0.5608    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1162   -1.5031   -1.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0767   -1.2831   -2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6667   -1.4933   -1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8328   -1.2476   -3.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469    0.0633   -3.7113 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.7762    1.3847   -3.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986    0.0093   -5.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    0.1611   -3.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.8617    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.7745    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.2027    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    0.5122   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -0.5846   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    0.9073   -2.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    1.4187   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    2.2481   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7721    0.9430   -2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    1.4483   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -1.2689   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798   -0.4878    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2478   -2.1081    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047   -1.5965   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6231   -0.6817   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9232   -3.0462   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1958   -2.8424   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6315   -2.7044    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6585   -3.3527   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0795   -1.2414   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4349   -0.9608    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9291    0.2057   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9981    2.1188    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8659    2.1784   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608    1.8098   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6466    0.7750   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0277   -0.8059    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5056    0.9099    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1719    0.4905    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7815    1.4420    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4008    2.0752    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4232    2.8993    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7976    2.6650   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6914    1.1682   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1930    2.6921    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1457    2.6979    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9495    1.1763    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2543   -0.5828    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5885   -0.8169    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9066    0.7200    3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0999   -0.4528    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3310   -2.2399    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9141   -1.3250   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4759   -2.9020    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0625   -2.1417   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    2.4890   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.3263   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1007   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.1935    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.9355    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.1016    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.2086    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.3882   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.2107    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -2.4827   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.3961   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260    1.0595   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    2.7615   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    2.9647    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    2.5109   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    1.4644    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    1.5326    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -0.0622    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    0.3133    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -0.6224    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605   -1.3965    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5232    2.3484    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7471   -0.1053   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2012   -1.6470   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2148    0.5653   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7035    0.5955   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5723    0.9725    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1186    1.0845    3.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0770    0.0574    4.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7866   -2.1679    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2561   -2.4235   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887   -1.5468   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1968   -2.4693   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4207    0.3594   -5.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306    1.1350   -3.5036 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
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 17 18  1  1
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 72155  1  1
 73156  1  0
 74157  1  6
 78158  1  0
 79159  1  0
M  END
Download

PDB for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       0.623   6.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.958   6.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.168  -4.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.088  -4.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.606   6.922   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.973   5.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.291   4.961   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.957   4.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.624   4.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.871   2.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.378   2.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.618   7.563   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.960   1.881   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.112   7.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.960   0.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.293   4.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.959   4.191   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.173   4.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.191   3.169   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.099   6.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.629 -12.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.628  -5.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.046 -17.457   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.701 -12.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.623   4.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.958   4.961   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.667   4.633   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.649   6.418   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.710   4.191   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.148   3.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.130   5.458   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.684   2.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.962 -13.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.593   6.282   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.627   2.651   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.654   3.993   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.368 -14.394   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.630 -15.371   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.123 -15.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.628  -2.739   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.614 -15.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.962 -15.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.294  -1.969   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.400 -14.037   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.292   4.191   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.628  -4.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.636   5.778   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.117   4.817   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      31.021 -14.673   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.627   4.191   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      15.294  -0.429   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      29.453 -16.831   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      26.801 -16.552   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      28.208 -12.863   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      25.931 -13.876   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0     -11.155   6.738   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.209   1.384   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.563   7.426   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.293   1.881   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.256 -16.778   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.961  -1.969   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      13.960  -2.739   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       7.292   2.651   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      19.990 -14.141   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.038 -17.070   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.050 -15.130   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      20.065  -9.106   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.525 -11.773   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.501  -8.129   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.421  -8.129   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.629 -11.209   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.961  -6.589   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      23.369 -12.893   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      20.979 -16.081   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      17.961  -9.669   0.000  0.00  0.00           O+0
HETATM   76  P   UNK     0      19.514 -15.605   0.000  0.00  0.00           P+0
HETATM   77  P   UNK     0      19.295 -10.439   0.000  0.00  0.00           P+0
HETATM   78  P   UNK     0      17.961  -8.129   0.000  0.00  0.00           P+0
HETATM   79  S   UNK     0       8.625   4.961   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   46                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7    8    9                                                       
CONECT    8    7   25                                                       
CONECT    9    7   26                                                       
CONECT   10   11   29                                                       
CONECT   11   10   30                                                       
CONECT   12   14   28                                                       
CONECT   13   15   35                                                       
CONECT   14   12   47                                                       
CONECT   15   13   51                                                       
CONECT   16   17   50                                                       
CONECT   17   16   79                                                       
CONECT   18   27   28                                                       
CONECT   19   27   32                                                       
CONECT   20   31   34                                                       
CONECT   21   33   71                                                       
CONECT   22   46   72                                                       
CONECT   23   52   53                                                       
CONECT   24   54   55                                                       
CONECT   25    1    8   29                                                  
CONECT   26    2    9   45                                                  
CONECT   27   18   19   47                                                  
CONECT   28   12   18   56                                                  
CONECT   29   10   25   48                                                  
CONECT   30   11   36   48                                                  
CONECT   31   20   36   47                                                  
CONECT   32   19   36   57                                                  
CONECT   33   21   39   73                                                  
CONECT   34   20   48   58                                                  
CONECT   35   13   50   59                                                  
CONECT   36   30   31   32                                                  
CONECT   37   41   42   54                                                  
CONECT   38   39   44   60                                                  
CONECT   39   33   38   74                                                  
CONECT   40   43   46   61                                                  
CONECT   41   37   49   52                                                  
CONECT   42   37   53   55                                                  
CONECT   43   40   51   62                                                  
CONECT   44   38   55   73                                                  
CONECT   45   26   63   79                                                  
CONECT   46    3    4   22   40                                             
CONECT   47    5   14   27   31                                             
CONECT   48    6   29   30   34                                             
CONECT   49   41                                                            
CONECT   50   16   35                                                       
CONECT   51   15   43                                                       
CONECT   52   23   41                                                       
CONECT   53   23   42                                                       
CONECT   54   24   37                                                       
CONECT   55   24   42   44                                                  
CONECT   56   28                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   38                                                            
CONECT   61   40                                                            
CONECT   62   43                                                            
CONECT   63   45                                                            
CONECT   64   76                                                            
CONECT   65   76                                                            
CONECT   66   76                                                            
CONECT   67   77                                                            
CONECT   68   77                                                            
CONECT   69   78                                                            
CONECT   70   78                                                            
CONECT   71   21   77                                                       
CONECT   72   22   78                                                       
CONECT   73   33   44                                                       
CONECT   74   39   76                                                       
CONECT   75   77   78                                                       
CONECT   76   64   65   66   74                                             
CONECT   77   67   68   71   75                                             
CONECT   78   69   70   72   75                                             
CONECT   79   17   45                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END
Download

3D PDB for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)

COMPND    HMDB0060307
HETATM    1  C1  UNL     1      -3.190   0.257   0.444  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.968   0.885  -0.941  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.191   0.520  -1.830  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.367   1.136  -1.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.732   0.757  -1.605  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.044  -0.725  -1.454  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.705  -1.224  -0.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.521  -0.946  -1.752  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.796  -2.424  -1.651  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.946  -2.534  -0.668  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.645  -1.239  -0.912  1.00  0.00           C  
HETATM   12  C12 UNL     1     -11.698  -0.868   0.075  1.00  0.00           C  
HETATM   13  C13 UNL     1     -12.293   0.439  -0.338  1.00  0.00           C  
HETATM   14  C14 UNL     1     -11.326   1.471  -0.763  1.00  0.00           C  
HETATM   15  C15 UNL     1     -10.169   0.956  -1.598  1.00  0.00           C  
HETATM   16  O1  UNL     1     -10.732   0.482  -2.790  1.00  0.00           O  
HETATM   17  C16 UNL     1      -9.476  -0.216  -0.960  1.00  0.00           C  
HETATM   18  C17 UNL     1      -9.194   0.087   0.474  1.00  0.00           C  
HETATM   19  C18 UNL     1     -13.249   0.963   0.678  1.00  0.00           C  
HETATM   20  C19 UNL     1     -12.617   1.892   1.686  1.00  0.00           C  
HETATM   21  C20 UNL     1     -14.313   1.768  -0.041  1.00  0.00           C  
HETATM   22  C21 UNL     1     -15.479   2.140   0.824  1.00  0.00           C  
HETATM   23  C22 UNL     1     -16.123   0.862   1.321  1.00  0.00           C  
HETATM   24  O2  UNL     1     -16.702   0.121   0.322  1.00  0.00           O  
HETATM   25  C23 UNL     1     -15.116   0.134   2.156  1.00  0.00           C  
HETATM   26  C24 UNL     1     -13.844  -0.201   1.441  1.00  0.00           C  
HETATM   27  C25 UNL     1     -14.052  -1.427   0.622  1.00  0.00           C  
HETATM   28  C26 UNL     1     -12.821  -1.913  -0.097  1.00  0.00           C  
HETATM   29  O3  UNL     1     -13.108  -1.971  -1.457  1.00  0.00           O  
HETATM   30  C27 UNL     1      -3.010   2.352  -0.680  1.00  0.00           C  
HETATM   31  O4  UNL     1      -3.669   3.215  -0.643  1.00  0.00           O  
HETATM   32  S1  UNL     1      -1.233   2.919  -0.182  1.00  0.00           S  
HETATM   33  C28 UNL     1      -0.033   1.815  -0.764  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.594   0.798   0.052  1.00  0.00           C  
HETATM   35  N1  UNL     1      -0.133  -0.139   0.849  1.00  0.00           N  
HETATM   36  C30 UNL     1       0.583  -1.111   1.437  1.00  0.00           C  
HETATM   37  O5  UNL     1      -0.095  -2.016   2.183  1.00  0.00           O  
HETATM   38  C31 UNL     1       2.002  -1.114   1.245  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.579  -2.330   0.540  1.00  0.00           C  
HETATM   40  N2  UNL     1       3.920  -2.158   0.238  1.00  0.00           N  
HETATM   41  C33 UNL     1       4.812  -1.401  -0.129  1.00  0.00           C  
HETATM   42  O6  UNL     1       6.125  -2.069  -0.199  1.00  0.00           O  
HETATM   43  C34 UNL     1       4.856   0.036  -0.519  1.00  0.00           C  
HETATM   44  O7  UNL     1       5.644   0.115  -1.690  1.00  0.00           O  
HETATM   45  C35 UNL     1       5.434   0.931   0.513  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.516   2.352   0.061  1.00  0.00           C  
HETATM   47  C37 UNL     1       4.649   0.984   1.832  1.00  0.00           C  
HETATM   48  C38 UNL     1       6.801   0.405   0.958  1.00  0.00           C  
HETATM   49  O8  UNL     1       7.234   1.245   1.951  1.00  0.00           O  
HETATM   50  P1  UNL     1       8.699   0.700   2.556  1.00  0.00           P  
HETATM   51  O9  UNL     1       8.687   0.534   4.040  1.00  0.00           O  
HETATM   52  O10 UNL     1       9.061  -0.789   1.806  1.00  0.00           O  
HETATM   53  O11 UNL     1       9.834   1.897   2.109  1.00  0.00           O  
HETATM   54  P2  UNL     1      10.566   1.490   0.656  1.00  0.00           P  
HETATM   55  O12 UNL     1       9.633   1.606  -0.488  1.00  0.00           O  
HETATM   56  O13 UNL     1      11.812   2.776   0.495  1.00  0.00           O  
HETATM   57  O14 UNL     1      11.465   0.108   0.758  1.00  0.00           O  
HETATM   58  C39 UNL     1      11.487  -0.571  -0.533  1.00  0.00           C  
HETATM   59  C40 UNL     1      12.924  -0.507  -0.895  1.00  0.00           C  
HETATM   60  O15 UNL     1      13.585  -0.727   0.405  1.00  0.00           O  
HETATM   61  C41 UNL     1      14.899  -0.370  -0.081  1.00  0.00           C  
HETATM   62  N3  UNL     1      15.781  -0.190   0.970  1.00  0.00           N  
HETATM   63  C42 UNL     1      15.551   0.535   2.108  1.00  0.00           C  
HETATM   64  N4  UNL     1      16.628   0.613   2.872  1.00  0.00           N  
HETATM   65  C43 UNL     1      17.606  -0.062   2.273  1.00  0.00           C  
HETATM   66  C44 UNL     1      18.940  -0.300   2.666  1.00  0.00           C  
HETATM   67  N5  UNL     1      19.402   0.303   3.820  1.00  0.00           N  
HETATM   68  N6  UNL     1      19.646  -1.050   1.809  1.00  0.00           N  
HETATM   69  C45 UNL     1      19.141  -1.535   0.658  1.00  0.00           C  
HETATM   70  N7  UNL     1      17.863  -1.285   0.313  1.00  0.00           N  
HETATM   71  C46 UNL     1      17.088  -0.561   1.102  1.00  0.00           C  
HETATM   72  C47 UNL     1      15.116  -1.503  -1.047  1.00  0.00           C  
HETATM   73  O16 UNL     1      16.077  -1.283  -2.006  1.00  0.00           O  
HETATM   74  C48 UNL     1      13.667  -1.493  -1.684  1.00  0.00           C  
HETATM   75  O17 UNL     1      13.833  -1.248  -3.021  1.00  0.00           O  
HETATM   76  P3  UNL     1      13.147   0.063  -3.711  1.00  0.00           P  
HETATM   77  O18 UNL     1      13.776   1.385  -3.256  1.00  0.00           O  
HETATM   78  O19 UNL     1      13.499   0.009  -5.404  1.00  0.00           O  
HETATM   79  O20 UNL     1      11.466   0.161  -3.624  1.00  0.00           O  
HETATM   80  H1  UNL     1      -2.666   0.862   1.202  1.00  0.00           H  
HETATM   81  H2  UNL     1      -2.769  -0.775   0.467  1.00  0.00           H  
HETATM   82  H3  UNL     1      -4.256   0.203   0.652  1.00  0.00           H  
HETATM   83  H4  UNL     1      -2.055   0.512  -1.352  1.00  0.00           H  
HETATM   84  H5  UNL     1      -4.243  -0.585  -1.949  1.00  0.00           H  
HETATM   85  H6  UNL     1      -3.948   0.907  -2.839  1.00  0.00           H  
HETATM   86  H7  UNL     1      -5.256   1.419  -0.154  1.00  0.00           H  
HETATM   87  H8  UNL     1      -5.328   2.248  -1.682  1.00  0.00           H  
HETATM   88  H9  UNL     1      -6.772   0.943  -2.745  1.00  0.00           H  
HETATM   89  H10 UNL     1      -7.435   1.448  -1.207  1.00  0.00           H  
HETATM   90  H11 UNL     1      -6.477  -1.269  -2.180  1.00  0.00           H  
HETATM   91  H12 UNL     1      -6.680  -0.488   0.722  1.00  0.00           H  
HETATM   92  H13 UNL     1      -7.248  -2.108   0.231  1.00  0.00           H  
HETATM   93  H14 UNL     1      -5.605  -1.597  -0.100  1.00  0.00           H  
HETATM   94  H15 UNL     1      -8.623  -0.682  -2.821  1.00  0.00           H  
HETATM   95  H16 UNL     1      -7.923  -3.046  -1.411  1.00  0.00           H  
HETATM   96  H17 UNL     1      -9.196  -2.842  -2.603  1.00  0.00           H  
HETATM   97  H18 UNL     1      -9.631  -2.704   0.359  1.00  0.00           H  
HETATM   98  H19 UNL     1     -10.658  -3.353  -0.988  1.00  0.00           H  
HETATM   99  H20 UNL     1     -11.079  -1.241  -1.915  1.00  0.00           H  
HETATM  100  H21 UNL     1     -11.435  -0.961   1.135  1.00  0.00           H  
HETATM  101  H22 UNL     1     -12.929   0.206  -1.248  1.00  0.00           H  
HETATM  102  H23 UNL     1     -10.998   2.119   0.079  1.00  0.00           H  
HETATM  103  H24 UNL     1     -11.866   2.178  -1.460  1.00  0.00           H  
HETATM  104  H25 UNL     1      -9.561   1.810  -1.852  1.00  0.00           H  
HETATM  105  H26 UNL     1     -11.647   0.775  -2.923  1.00  0.00           H  
HETATM  106  H27 UNL     1      -9.028  -0.806   1.119  1.00  0.00           H  
HETATM  107  H28 UNL     1      -8.506   0.910   0.692  1.00  0.00           H  
HETATM  108  H29 UNL     1     -10.172   0.490   0.907  1.00  0.00           H  
HETATM  109  H30 UNL     1     -11.781   1.442   2.235  1.00  0.00           H  
HETATM  110  H31 UNL     1     -13.401   2.075   2.496  1.00  0.00           H  
HETATM  111  H32 UNL     1     -12.423   2.899   1.267  1.00  0.00           H  
HETATM  112  H33 UNL     1     -13.798   2.665  -0.437  1.00  0.00           H  
HETATM  113  H34 UNL     1     -14.691   1.168  -0.901  1.00  0.00           H  
HETATM  114  H35 UNL     1     -16.193   2.692   0.176  1.00  0.00           H  
HETATM  115  H36 UNL     1     -15.146   2.698   1.695  1.00  0.00           H  
HETATM  116  H37 UNL     1     -16.950   1.176   2.011  1.00  0.00           H  
HETATM  117  H38 UNL     1     -17.254  -0.583   0.738  1.00  0.00           H  
HETATM  118  H39 UNL     1     -15.588  -0.817   2.480  1.00  0.00           H  
HETATM  119  H40 UNL     1     -14.907   0.720   3.048  1.00  0.00           H  
HETATM  120  H41 UNL     1     -13.100  -0.453   2.242  1.00  0.00           H  
HETATM  121  H42 UNL     1     -14.331  -2.240   1.342  1.00  0.00           H  
HETATM  122  H43 UNL     1     -14.914  -1.325  -0.077  1.00  0.00           H  
HETATM  123  H44 UNL     1     -12.476  -2.902   0.231  1.00  0.00           H  
HETATM  124  H45 UNL     1     -14.063  -2.142  -1.632  1.00  0.00           H  
HETATM  125  H46 UNL     1       0.848   2.489  -1.187  1.00  0.00           H  
HETATM  126  H47 UNL     1      -0.360   1.326  -1.741  1.00  0.00           H  
HETATM  127  H48 UNL     1       1.176   0.101  -0.720  1.00  0.00           H  
HETATM  128  H49 UNL     1       1.436   1.193   0.702  1.00  0.00           H  
HETATM  129  H50 UNL     1       0.325  -2.936   2.343  1.00  0.00           H  
HETATM  130  H51 UNL     1       2.561  -1.102   2.254  1.00  0.00           H  
HETATM  131  H52 UNL     1       2.390  -0.209   0.737  1.00  0.00           H  
HETATM  132  H53 UNL     1       1.976  -2.388  -0.421  1.00  0.00           H  
HETATM  133  H54 UNL     1       2.415  -3.211   1.167  1.00  0.00           H  
HETATM  134  H55 UNL     1       6.205  -2.483  -1.152  1.00  0.00           H  
HETATM  135  H56 UNL     1       3.837   0.396  -0.819  1.00  0.00           H  
HETATM  136  H57 UNL     1       5.726   1.060  -1.965  1.00  0.00           H  
HETATM  137  H58 UNL     1       4.524   2.761  -0.171  1.00  0.00           H  
HETATM  138  H59 UNL     1       5.875   2.965   0.954  1.00  0.00           H  
HETATM  139  H60 UNL     1       6.252   2.511  -0.757  1.00  0.00           H  
HETATM  140  H61 UNL     1       3.698   1.464   1.644  1.00  0.00           H  
HETATM  141  H62 UNL     1       5.265   1.533   2.580  1.00  0.00           H  
HETATM  142  H63 UNL     1       4.543  -0.062   2.171  1.00  0.00           H  
HETATM  143  H64 UNL     1       7.398   0.313   0.058  1.00  0.00           H  
HETATM  144  H65 UNL     1       6.680  -0.622   1.411  1.00  0.00           H  
HETATM  145  H66 UNL     1       9.461  -1.396   2.456  1.00  0.00           H  
HETATM  146  H67 UNL     1      12.523   2.348   1.124  1.00  0.00           H  
HETATM  147  H68 UNL     1      10.747  -0.105  -1.120  1.00  0.00           H  
HETATM  148  H69 UNL     1      11.201  -1.647  -0.349  1.00  0.00           H  
HETATM  149  H70 UNL     1      13.215   0.565  -1.116  1.00  0.00           H  
HETATM  150  H71 UNL     1      14.703   0.595  -0.650  1.00  0.00           H  
HETATM  151  H72 UNL     1      14.572   0.972   2.307  1.00  0.00           H  
HETATM  152  H73 UNL     1      20.119   1.085   3.756  1.00  0.00           H  
HETATM  153  H74 UNL     1      19.077   0.057   4.772  1.00  0.00           H  
HETATM  154  H75 UNL     1      19.787  -2.168   0.037  1.00  0.00           H  
HETATM  155  H76 UNL     1      15.256  -2.424  -0.528  1.00  0.00           H  
HETATM  156  H77 UNL     1      15.689  -1.547  -2.868  1.00  0.00           H  
HETATM  157  H78 UNL     1      13.197  -2.469  -1.555  1.00  0.00           H  
HETATM  158  H79 UNL     1      14.421   0.359  -5.545  1.00  0.00           H  
HETATM  159  H80 UNL     1      11.231   1.135  -3.504  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3   30   83
CONECT    3    4   84   85
CONECT    4    5   86   87
CONECT    5    6   88   89
CONECT    6    7    8   90
CONECT    7   91   92   93
CONECT    8    9   17   94
CONECT    9   10   95   96
CONECT   10   11   97   98
CONECT   11   12   17   99
CONECT   12   13   28  100
CONECT   13   14   19  101
CONECT   14   15  102  103
CONECT   15   16   17  104
CONECT   16  105
CONECT   17   18
CONECT   18  106  107  108
CONECT   19   20   21   26
CONECT   20  109  110  111
CONECT   21   22  112  113
CONECT   22   23  114  115
CONECT   23   24   25  116
CONECT   24  117
CONECT   25   26  118  119
CONECT   26   27  120
CONECT   27   28  121  122
CONECT   28   29  123
CONECT   29  124
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34  125  126
CONECT   34   35  127  128
CONECT   35   36   36
CONECT   36   37   38
CONECT   37  129
CONECT   38   39  130  131
CONECT   39   40  132  133
CONECT   40   41   41
CONECT   41   42   43
CONECT   42  134
CONECT   43   44   45  135
CONECT   44  136
CONECT   45   46   47   48
CONECT   46  137  138  139
CONECT   47  140  141  142
CONECT   48   49  143  144
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  145
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  146
CONECT   57   58
CONECT   58   59  147  148
CONECT   59   60   74  149
CONECT   60   61
CONECT   61   62   72  150
CONECT   62   63   71
CONECT   63   64   64  151
CONECT   64   65
CONECT   65   66   66   71
CONECT   66   67   68
CONECT   67  152  153
CONECT   68   69   69
CONECT   69   70  154
CONECT   70   71   71
CONECT   72   73   74  155
CONECT   73  156
CONECT   74   75  157
CONECT   75   76
CONECT   76   77   77   78   79
CONECT   78  158
CONECT   79  159
END
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SMILES for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)

C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHI for HMDB0060307 ((25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA)

InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(25S)-3,7,12-Trihydroxycoprostanoyl-CoAChEBI
(25S)-THCA-CoAChEBI
(25S)-3a,7a,12a-Trihydroxy-5b-cholestan-26-oyl-CoAGenerator
(25S)-3Α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoAGenerator
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexaenoyl-coenzyme AHMDB
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosa-2,6,9,12,15,18-hexaenoyl-CoAHMDB
(25S)-3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoAHMDB
(25S)-3Α,7α,12α-trihydroxy-5β-cholestanoyl-CoAHMDB
Chemical FormulaC48H80N7O20P3S
Average Molecular Weight1200.17
Monoisotopic Molecular Weight1199.439168261
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2S,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CCC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Identifier
InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChI KeyMNYDLIUNNOCPHG-SEGQUPMDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Trihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 7-hydroxysteroid
  • 12-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Cyclic alcohol
  • Azole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Polyol
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA (CHEBI:37643 )
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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 Solubility0.68 g/LALOGPS
logP1.6ALOGPS
logP-2.4ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area431.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity285.17 m³·mol⁻¹ChemAxon
Polarizability121.16 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-327.28830932474
DeepCCS[M+Na]+301.30930932474
AllCCS[M+H]+320.232859911
AllCCS[M+H-H2O]+320.832859911
AllCCS[M+NH4]+319.632859911
AllCCS[M+Na]+319.432859911
AllCCS[M-H]-266.432859911
AllCCS[M+Na-2H]-271.732859911
AllCCS[M+HCOO]-277.432859911

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, 2022.3.79 minutes32390414
Predicted by Siyang on May 30, 202213.9969 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.42 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2435.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid131.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid192.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid183.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid511.9 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 Acid603.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)882.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid938.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid641.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid991.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate358.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA309.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water339.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 10V, Positive-QTOFsplash10-0019-0900151100-e198fcb7657031c95b512017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 20V, Positive-QTOFsplash10-000i-0900263000-c97e856a46a6e959ca672017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 40V, Positive-QTOFsplash10-000i-1900150000-9d7a2dc95931bf6725822017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 10V, Negative-QTOFsplash10-001i-2900322400-5ae5ffe9e61a09e1c1482017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 20V, Negative-QTOFsplash10-001i-3900111010-0d37b6f9809980b5086b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-ab8edd060dc84774ee0d2017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13085541
KEGG Compound IDC16387
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71448921
PDB IDNot Available
ChEBI ID76447
Food Biomarker OntologyNot Available
VMH IDCE5166
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:
ACOX2
Uniprot ID:
Q99424
Molecular weight:
76826.14
Reactions
(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA + Acceptor → 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA + Reduced acceptordetails
Enzyme Details
2. Alpha-methylacyl-CoA racemase
General function:
Involved in catalytic activity
Specific function:
Racemization of 2-methyl-branched fatty acid CoA esters. Responsible for the conversion of pristanoyl-CoA and C27-bile acyl-CoAs to their (S)-stereoisomers.
Gene Name:
AMACR
Uniprot ID:
Q9UHK6
Molecular weight:
43859.945
Reactions
(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA → (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoAdetails