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Showing metabocard for (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA (HMDB0062743)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:58:36 UTC
Update Date2022-03-07 03:17:59 UTC
HMDB IDHMDB0062743
Secondary Accession Numbers
  • HMDB62743
Metabolite Identification
Common Name(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
Description(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA, also known as (24R,25R)-3α,7α,24-trihydroxy-5β-cholestan-26-oyl-coenzyme A, belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative. Based on a literature review a small amount of articles have been published on (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.
Structure
Data?1563866354
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

      
  Mrv1652309131707082D          

 85 91  0  0  1  0            999 V2000
   13.8482   -2.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1809   -1.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5934   -2.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5134   -2.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7683   -2.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0782   -3.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027   -6.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -6.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -6.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -6.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -6.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4167   -3.9884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -3.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8293   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9877   -2.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

HMDB0062743
     RDKit          3D
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
159165  0  0  0  0  0  0  0  0999 V2000
   -5.5975    1.2989   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    0.9827   -0.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7416   -0.5170   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.9977    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -2.4777    1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8617   -3.0812    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -3.1854    1.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9668   -3.0313   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -2.8945    2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -3.6589    3.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.4420    2.2141 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.2594    3.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -2.3524    3.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -2.5162    3.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7106   -2.9367    1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -2.9280    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -3.1234   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -3.2746   -1.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -2.2804   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -1.2274   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -2.5141   -2.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7678   -3.7377   -2.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2801   -2.9863   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -1.4095   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8822    0.2663    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9291    0.2925   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161   -0.5101    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1152   -0.4503   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3300   -0.6101    0.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2810    0.2936   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6297    0.2694   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1963    1.2592   -1.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2221    1.9398   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2106    3.0205   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3979    3.6737   -3.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0303    3.4538   -3.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8626    2.8708   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8982    1.8103   -1.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1923   -1.3290    2.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6985    0.3083    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    0.0789    2.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5308    1.5534    3.2958 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2381    1.7957    4.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300    2.8379    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445    1.5257    3.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    1.5399    0.1150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1352    3.0595    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098    3.4799   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

      
  Mrv1652309131707082D          

 85 91  0  0  1  0            999 V2000
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    9.2043   -9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4178  -10.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9027  -10.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7033   -8.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4178   -8.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1322   -8.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899  -11.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4899  -10.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331   -9.6058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6331   -8.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188   -9.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609  -11.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3464  -12.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188  -11.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6331  -12.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188  -10.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9188  -10.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2043  -10.4307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2043  -11.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331  -10.4307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6331  -11.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4178   -9.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2148   -9.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7033   -6.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4178   -6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
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  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0062743

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)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>
SZBMUAIJWNJARR-UIZKVWQNSA-N

> <FORMULA>
C48H80N7O20P3S

> <MOLECULAR_WEIGHT>
1200.18

> <EXACT_MASS>
1199.439170172

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
121.63841865419741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2R,3R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-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>
1.24

> <JCHEM_LOGP>
-1.7436553338146232

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
424.31999999999994

> <JCHEM_REFRACTIVITY>
284.13009999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2R,3R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-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

$$$$
Download

3D-SDF for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

HMDB0062743
     RDKit          3D
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
159165  0  0  0  0  0  0  0  0999 V2000
   -5.5975    1.2989   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    0.9827   -0.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7416   -0.5170   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.9977    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -2.4777    1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8617   -3.0812    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -3.1854    1.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9668   -3.0313   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -2.8945    2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -3.6589    3.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.4420    2.2141 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.2594    3.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -2.3524    3.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -2.5162    3.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -2.7895    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -2.9367    1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -2.9280    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -3.1234   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -3.2746   -1.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -2.2804   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -1.2274   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -2.5141   -2.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7678   -3.7377   -2.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -2.6466   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -3.8311   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -2.9863   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -1.4095   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -0.3576   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997    1.0719   -0.3442 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6942    1.5618    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    2.2821   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    0.7630    0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.1753    0.0606 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.6146    0.9787   -1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9141    2.8218    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8822    0.2663    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9291    0.2925   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161   -0.5101    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1152   -0.4503   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3300   -0.6101    0.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2810    0.2936   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6297    0.2694   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1963    1.2592   -1.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2221    1.9398   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2106    3.0205   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3979    3.6737   -3.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0303    3.4538   -3.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8626    2.8708   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8982    1.8103   -1.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0457    1.3185   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1435   -0.1806    1.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1923   -1.3290    2.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6985    0.3083    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0746    0.0789    2.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5308    1.5534    3.2958 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2381    1.7957    4.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300    2.8379    2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445    1.5257    3.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    1.5399    0.1150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1352    3.0595    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098    3.4799   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3378    2.3027   -0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7487    2.2970   -0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3697    0.9876   -0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5509   -0.1989   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1135   -0.0965   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734    1.1612   -0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5195    1.1814   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7478    0.8970   -0.6865 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7123    0.7580   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4940   -0.2737   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8371   -0.4264   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6105    0.8515   -0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.8177    0.6008   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8923    1.8997    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4926    2.1855   -0.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8134    2.9088    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4413    3.3612    0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6888    3.6150    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    1.0855   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.5810   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    2.3521   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    1.4388    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.6531   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -1.1017   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337   -0.6211    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -0.5239    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3384   -2.7734    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435   -3.4685   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -4.3040    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -2.3530   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -4.0473   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -2.8634   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -1.2722    4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.2441    3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -3.3404    4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -2.2209    5.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -2.4151    3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -2.0705    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -3.8289    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -2.3073   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -4.0412   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -4.1585   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -1.6934   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -3.6085   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -4.4225   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -3.4960    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -4.5309   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844   -2.5790   -3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -4.0864   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -2.5805   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -1.5777    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -1.1522    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174    1.9207   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511    3.2730   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5482   -0.1322   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.3331   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8233   -1.5113    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6705   -1.6634   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1651   -0.4478    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4936    4.6865   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1593    3.1347   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9135    3.2229   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    0.5946    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4805   -1.3347    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131    1.3647    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3573    3.5481    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6088    2.0852    4.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    1.3080    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0388    3.5224    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093    3.4554   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8415    4.4305    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383    3.6770   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2891    2.2829    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9319    2.6411   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4702    0.9194    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6331   -0.4091   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9571   -1.0879   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1840   -0.0741    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6005   -1.0143   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6044    1.3655   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9818    1.9757   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3665    0.1529   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7000    1.0447   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5045   -0.3054   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9646    1.3931   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5924   -0.0779    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9398   -1.1927   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3776   -1.2602   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6658   -0.7790   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9090    1.1542   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5221    0.5347    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8470    1.5404    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5019    2.8277    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5124    2.8681   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4389    3.7845    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8598    2.2526    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4822    4.3350   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0010    4.4796    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 77157  1  0
 78158  1  6
 79159  1  0
M  END
Download

PDB for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

HEADER    PROTEIN                                 13-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-17         0                                  
HETATM    1  C   UNK     0      25.850  -3.752   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.604  -2.847   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.374  -5.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.358  -3.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.834  -5.217   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.279  -6.463   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.258 -11.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.645 -12.065   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.925 -12.065   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.591 -11.295   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.257 -12.065   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.978  -8.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.591  -9.755   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.978  -7.445   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       9.311  -7.445   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.644  -6.675   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.311  -5.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.208  -3.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.978  -4.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.748  -3.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.644  -5.135   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.310  -4.365   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.645  -4.365   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.725  -4.365   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.804  -4.365   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.185  -2.825   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.185  -5.905   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.265  -2.825   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      19.265  -5.905   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      16.185  -4.365   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      19.265  -4.365   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      21.894  -3.277   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.929  -6.463   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.389  -8.003   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.469  -8.003   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      22.929  -8.003   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      22.929  -9.543   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      27.314  -3.277   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      28.459  -4.307   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.941  -1.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.792  -3.537   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      28.459  -5.847   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      29.473  -2.031   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      31.126  -4.306   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.793  -6.617   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      31.126  -5.846   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      32.460  -3.537   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      15.979 -11.295   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      17.312 -13.605   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.312 -12.065   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.646  -9.755   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.646 -11.295   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.979 -13.605   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.313 -14.375   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.514 -19.471   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.180 -20.241   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.514 -22.551   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.181 -22.551   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.181 -17.931   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.313 -19.947   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.218 -18.701   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.979 -15.145   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.313 -15.915   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      22.647 -15.145   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      15.848 -21.781   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      15.848 -23.321   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      15.848 -20.241   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.848 -18.701   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.848 -17.931   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      19.848 -16.391   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.515 -17.161   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.180 -21.781   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      11.847 -22.551   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      18.515 -21.781   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      19.848 -22.551   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.515 -20.241   0.000  0.00  0.00           C+0
HETATM   77  H   UNK     0      18.515 -18.701   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0      17.181 -19.471   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      17.181 -21.011   0.000  0.00  0.00           H+0
HETATM   80  C   UNK     0      19.848 -19.471   0.000  0.00  0.00           C+0
HETATM   81  H   UNK     0      19.848 -21.011   0.000  0.00  0.00           H+0
HETATM   82  C   UNK     0      21.313 -17.455   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0      22.801 -17.056   0.000  0.00  0.00           H+0
HETATM   84  C   UNK     0      19.979 -12.065   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      21.313 -11.295   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   52                                                  
CONECT   51   52                                                            
CONECT   52   50   51   84                                                  
CONECT   53   84   54                                                       
CONECT   54   53   63                                                       
CONECT   55   56   67                                                       
CONECT   56   55   72                                                       
CONECT   57   72   65                                                       
CONECT   58   65   74                                                       
CONECT   59   78   71                                                       
CONECT   60   80   61                                                       
CONECT   61   82   60                                                       
CONECT   62   63                                                            
CONECT   63   54   82   62   64                                             
CONECT   64   63                                                            
CONECT   65   57   67   58   66                                             
CONECT   66   65                                                            
CONECT   67   55   78   65   68                                             
CONECT   68   67                                                            
CONECT   69   71   80   82   70                                             
CONECT   70   69                                                            
CONECT   71   59   69                                                       
CONECT   72   56   57   73                                                  
CONECT   73   72                                                            
CONECT   74   58   76   75                                                  
CONECT   75   74                                                            
CONECT   76   74   80   78   77                                             
CONECT   77   76                                                            
CONECT   78   67   76   59   79                                             
CONECT   79   78                                                            
CONECT   80   76   60   69   81                                             
CONECT   81   80                                                            
CONECT   82   63   69   61   83                                             
CONECT   83   82                                                            
CONECT   84   52   53   85                                                  
CONECT   85   84                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  182    0
END
Download

3D PDB for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

COMPND    HMDB0062743
HETATM    1  C1  UNL     1      -5.598   1.299  -1.814  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.920   0.983  -0.374  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.742  -0.517  -0.196  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.977  -0.998   1.193  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.902  -2.478   1.309  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.862  -3.081   0.456  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.614  -3.185   1.130  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.967  -3.031  -0.210  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.671  -2.894   2.241  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.604  -3.659   3.179  1.00  0.00           O  
HETATM   11  S1  UNL     1      -2.640  -1.442   2.214  1.00  0.00           S  
HETATM   12  C9  UNL     1      -1.729  -1.259   3.753  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.766  -2.352   3.975  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.311  -2.516   3.077  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.318  -2.790   1.701  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.711  -2.937   1.010  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.608  -2.928   0.948  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.420  -3.123  -0.513  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.640  -3.275  -1.239  1.00  0.00           N  
HETATM   20  C14 UNL     1       3.657  -2.280  -1.278  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.440  -1.227  -0.635  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.894  -2.514  -2.049  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.768  -3.738  -2.736  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.067  -2.647  -1.114  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.764  -3.831  -0.195  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.280  -2.986  -1.992  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.330  -1.410  -0.320  1.00  0.00           C  
HETATM   28  O6  UNL     1       6.590  -0.358  -1.196  1.00  0.00           O  
HETATM   29  P1  UNL     1       6.900   1.072  -0.344  1.00  0.00           P  
HETATM   30  O7  UNL     1       5.694   1.562   0.407  1.00  0.00           O  
HETATM   31  O8  UNL     1       7.445   2.282  -1.385  1.00  0.00           O  
HETATM   32  O9  UNL     1       8.141   0.763   0.764  1.00  0.00           O  
HETATM   33  P2  UNL     1       9.609   1.175   0.061  1.00  0.00           P  
HETATM   34  O10 UNL     1       9.615   0.979  -1.437  1.00  0.00           O  
HETATM   35  O11 UNL     1       9.914   2.822   0.383  1.00  0.00           O  
HETATM   36  O12 UNL     1      10.882   0.266   0.725  1.00  0.00           O  
HETATM   37  C20 UNL     1      11.929   0.293  -0.197  1.00  0.00           C  
HETATM   38  C21 UNL     1      13.116  -0.510   0.334  1.00  0.00           C  
HETATM   39  O13 UNL     1      14.115  -0.450  -0.605  1.00  0.00           O  
HETATM   40  C22 UNL     1      15.330  -0.610   0.048  1.00  0.00           C  
HETATM   41  N3  UNL     1      16.281   0.294  -0.581  1.00  0.00           N  
HETATM   42  C23 UNL     1      17.630   0.269  -0.443  1.00  0.00           C  
HETATM   43  N4  UNL     1      18.196   1.259  -1.176  1.00  0.00           N  
HETATM   44  C24 UNL     1      17.222   1.940  -1.800  1.00  0.00           C  
HETATM   45  C25 UNL     1      17.211   3.020  -2.657  1.00  0.00           C  
HETATM   46  N5  UNL     1      18.398   3.674  -3.071  1.00  0.00           N  
HETATM   47  N6  UNL     1      16.030   3.454  -3.105  1.00  0.00           N  
HETATM   48  C26 UNL     1      14.863   2.871  -2.748  1.00  0.00           C  
HETATM   49  N7  UNL     1      14.898   1.810  -1.904  1.00  0.00           N  
HETATM   50  C27 UNL     1      16.046   1.318  -1.412  1.00  0.00           C  
HETATM   51  C28 UNL     1      15.144  -0.181   1.468  1.00  0.00           C  
HETATM   52  O14 UNL     1      15.192  -1.329   2.278  1.00  0.00           O  
HETATM   53  C29 UNL     1      13.699   0.308   1.473  1.00  0.00           C  
HETATM   54  O15 UNL     1      13.075   0.079   2.676  1.00  0.00           O  
HETATM   55  P3  UNL     1      12.531   1.553   3.296  1.00  0.00           P  
HETATM   56  O16 UNL     1      13.238   1.796   4.602  1.00  0.00           O  
HETATM   57  O17 UNL     1      12.830   2.838   2.240  1.00  0.00           O  
HETATM   58  O18 UNL     1      10.845   1.526   3.562  1.00  0.00           O  
HETATM   59  C30 UNL     1      -7.190   1.540   0.115  1.00  0.00           C  
HETATM   60  C31 UNL     1      -7.135   3.059   0.022  1.00  0.00           C  
HETATM   61  C32 UNL     1      -8.510   3.480  -0.454  1.00  0.00           C  
HETATM   62  C33 UNL     1      -9.338   2.303  -0.012  1.00  0.00           C  
HETATM   63  C34 UNL     1     -10.749   2.297  -0.422  1.00  0.00           C  
HETATM   64  C35 UNL     1     -11.370   0.988  -0.089  1.00  0.00           C  
HETATM   65  C36 UNL     1     -10.551  -0.199  -0.528  1.00  0.00           C  
HETATM   66  C37 UNL     1      -9.113  -0.096  -0.062  1.00  0.00           C  
HETATM   67  C38 UNL     1      -8.473   1.161  -0.541  1.00  0.00           C  
HETATM   68  C39 UNL     1      -8.519   1.181  -2.024  1.00  0.00           C  
HETATM   69  C40 UNL     1     -12.748   0.897  -0.686  1.00  0.00           C  
HETATM   70  C41 UNL     1     -12.712   0.758  -2.186  1.00  0.00           C  
HETATM   71  C42 UNL     1     -13.494  -0.274  -0.069  1.00  0.00           C  
HETATM   72  C43 UNL     1     -14.837  -0.426  -0.753  1.00  0.00           C  
HETATM   73  C44 UNL     1     -15.611   0.852  -0.701  1.00  0.00           C  
HETATM   74  O19 UNL     1     -16.818   0.601  -0.003  1.00  0.00           O  
HETATM   75  C45 UNL     1     -14.892   1.900   0.082  1.00  0.00           C  
HETATM   76  C46 UNL     1     -13.493   2.185  -0.371  1.00  0.00           C  
HETATM   77  C47 UNL     1     -12.813   2.909   0.797  1.00  0.00           C  
HETATM   78  C48 UNL     1     -11.441   3.361   0.437  1.00  0.00           C  
HETATM   79  O20 UNL     1     -10.689   3.615   1.603  1.00  0.00           O  
HETATM   80  H1  UNL     1      -4.482   1.086  -1.919  1.00  0.00           H  
HETATM   81  H2  UNL     1      -6.035   0.581  -2.541  1.00  0.00           H  
HETATM   82  H3  UNL     1      -5.676   2.352  -2.093  1.00  0.00           H  
HETATM   83  H4  UNL     1      -5.110   1.439   0.232  1.00  0.00           H  
HETATM   84  H5  UNL     1      -4.629  -0.653  -0.381  1.00  0.00           H  
HETATM   85  H6  UNL     1      -6.251  -1.102  -0.956  1.00  0.00           H  
HETATM   86  H7  UNL     1      -6.934  -0.621   1.606  1.00  0.00           H  
HETATM   87  H8  UNL     1      -5.182  -0.524   1.858  1.00  0.00           H  
HETATM   88  H9  UNL     1      -6.338  -2.773   2.350  1.00  0.00           H  
HETATM   89  H10 UNL     1      -6.444  -3.468  -0.349  1.00  0.00           H  
HETATM   90  H11 UNL     1      -4.861  -4.304   1.258  1.00  0.00           H  
HETATM   91  H12 UNL     1      -3.090  -2.353  -0.222  1.00  0.00           H  
HETATM   92  H13 UNL     1      -3.488  -4.047  -0.454  1.00  0.00           H  
HETATM   93  H14 UNL     1      -4.639  -2.863  -1.054  1.00  0.00           H  
HETATM   94  H15 UNL     1      -2.482  -1.272   4.603  1.00  0.00           H  
HETATM   95  H16 UNL     1      -1.238  -0.244   3.794  1.00  0.00           H  
HETATM   96  H17 UNL     1      -1.343  -3.340   4.028  1.00  0.00           H  
HETATM   97  H18 UNL     1      -0.382  -2.221   5.047  1.00  0.00           H  
HETATM   98  H19 UNL     1       1.299  -2.415   3.510  1.00  0.00           H  
HETATM   99  H20 UNL     1       2.263  -2.071   1.139  1.00  0.00           H  
HETATM  100  H21 UNL     1       2.166  -3.829   1.328  1.00  0.00           H  
HETATM  101  H22 UNL     1       0.813  -2.307  -0.980  1.00  0.00           H  
HETATM  102  H23 UNL     1       0.799  -4.041  -0.660  1.00  0.00           H  
HETATM  103  H24 UNL     1       2.811  -4.159  -1.779  1.00  0.00           H  
HETATM  104  H25 UNL     1       5.075  -1.693  -2.784  1.00  0.00           H  
HETATM  105  H26 UNL     1       4.902  -3.608  -3.708  1.00  0.00           H  
HETATM  106  H27 UNL     1       6.692  -4.423  -0.042  1.00  0.00           H  
HETATM  107  H28 UNL     1       5.328  -3.496   0.752  1.00  0.00           H  
HETATM  108  H29 UNL     1       5.027  -4.531  -0.680  1.00  0.00           H  
HETATM  109  H30 UNL     1       7.184  -2.579  -3.007  1.00  0.00           H  
HETATM  110  H31 UNL     1       7.351  -4.086  -2.053  1.00  0.00           H  
HETATM  111  H32 UNL     1       8.196  -2.581  -1.546  1.00  0.00           H  
HETATM  112  H33 UNL     1       7.203  -1.578   0.368  1.00  0.00           H  
HETATM  113  H34 UNL     1       5.497  -1.152   0.323  1.00  0.00           H  
HETATM  114  H35 UNL     1       7.617   1.921  -2.269  1.00  0.00           H  
HETATM  115  H36 UNL     1      10.351   3.273  -0.387  1.00  0.00           H  
HETATM  116  H37 UNL     1      11.548  -0.132  -1.153  1.00  0.00           H  
HETATM  117  H38 UNL     1      12.198   1.333  -0.385  1.00  0.00           H  
HETATM  118  H39 UNL     1      12.823  -1.511   0.647  1.00  0.00           H  
HETATM  119  H40 UNL     1      15.671  -1.663  -0.014  1.00  0.00           H  
HETATM  120  H41 UNL     1      18.165  -0.448   0.172  1.00  0.00           H  
HETATM  121  H42 UNL     1      18.494   4.686  -2.942  1.00  0.00           H  
HETATM  122  H43 UNL     1      19.159   3.135  -3.501  1.00  0.00           H  
HETATM  123  H44 UNL     1      13.913   3.223  -3.109  1.00  0.00           H  
HETATM  124  H45 UNL     1      15.838   0.595   1.797  1.00  0.00           H  
HETATM  125  H46 UNL     1      14.481  -1.335   2.963  1.00  0.00           H  
HETATM  126  H47 UNL     1      13.713   1.365   1.176  1.00  0.00           H  
HETATM  127  H48 UNL     1      13.357   3.548   2.726  1.00  0.00           H  
HETATM  128  H49 UNL     1      10.609   2.085   4.369  1.00  0.00           H  
HETATM  129  H50 UNL     1      -7.285   1.308   1.194  1.00  0.00           H  
HETATM  130  H51 UNL     1      -7.039   3.522   1.046  1.00  0.00           H  
HETATM  131  H52 UNL     1      -6.309   3.455  -0.553  1.00  0.00           H  
HETATM  132  H53 UNL     1      -8.841   4.431   0.042  1.00  0.00           H  
HETATM  133  H54 UNL     1      -8.538   3.677  -1.530  1.00  0.00           H  
HETATM  134  H55 UNL     1      -9.289   2.283   1.108  1.00  0.00           H  
HETATM  135  H56 UNL     1     -10.932   2.641  -1.468  1.00  0.00           H  
HETATM  136  H57 UNL     1     -11.470   0.919   1.014  1.00  0.00           H  
HETATM  137  H58 UNL     1     -10.633  -0.409  -1.615  1.00  0.00           H  
HETATM  138  H59 UNL     1     -10.957  -1.088  -0.005  1.00  0.00           H  
HETATM  139  H60 UNL     1      -9.184  -0.074   1.066  1.00  0.00           H  
HETATM  140  H61 UNL     1      -8.600  -1.014  -0.366  1.00  0.00           H  
HETATM  141  H62 UNL     1      -9.604   1.365  -2.297  1.00  0.00           H  
HETATM  142  H63 UNL     1      -7.982   1.976  -2.534  1.00  0.00           H  
HETATM  143  H64 UNL     1      -8.367   0.153  -2.470  1.00  0.00           H  
HETATM  144  H65 UNL     1     -13.700   1.045  -2.635  1.00  0.00           H  
HETATM  145  H66 UNL     1     -12.505  -0.305  -2.492  1.00  0.00           H  
HETATM  146  H67 UNL     1     -11.965   1.393  -2.685  1.00  0.00           H  
HETATM  147  H68 UNL     1     -13.592  -0.078   1.007  1.00  0.00           H  
HETATM  148  H69 UNL     1     -12.940  -1.193  -0.248  1.00  0.00           H  
HETATM  149  H70 UNL     1     -15.378  -1.260  -0.227  1.00  0.00           H  
HETATM  150  H71 UNL     1     -14.666  -0.779  -1.790  1.00  0.00           H  
HETATM  151  H72 UNL     1     -15.909   1.154  -1.708  1.00  0.00           H  
HETATM  152  H73 UNL     1     -16.522   0.535   0.951  1.00  0.00           H  
HETATM  153  H74 UNL     1     -14.847   1.540   1.138  1.00  0.00           H  
HETATM  154  H75 UNL     1     -15.502   2.828   0.088  1.00  0.00           H  
HETATM  155  H76 UNL     1     -13.512   2.868  -1.251  1.00  0.00           H  
HETATM  156  H77 UNL     1     -13.439   3.784   1.005  1.00  0.00           H  
HETATM  157  H78 UNL     1     -12.860   2.253   1.682  1.00  0.00           H  
HETATM  158  H79 UNL     1     -11.482   4.335  -0.118  1.00  0.00           H  
HETATM  159  H80 UNL     1     -11.001   4.480   1.981  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3   59   83
CONECT    3    4   84   85
CONECT    4    5   86   87
CONECT    5    6    7   88
CONECT    6   89
CONECT    7    8    9   90
CONECT    8   91   92   93
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   94   95
CONECT   13   14   96   97
CONECT   14   15   98
CONECT   15   16   16   17
CONECT   17   18   99  100
CONECT   18   19  101  102
CONECT   19   20  103
CONECT   20   21   21   22
CONECT   22   23   24  104
CONECT   23  105
CONECT   24   25   26   27
CONECT   25  106  107  108
CONECT   26  109  110  111
CONECT   27   28  112  113
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  114
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  115
CONECT   36   37
CONECT   37   38  116  117
CONECT   38   39   53  118
CONECT   39   40
CONECT   40   41   51  119
CONECT   41   42   50
CONECT   42   43   43  120
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  121  122
CONECT   47   48   48
CONECT   48   49  123
CONECT   49   50   50
CONECT   51   52   53  124
CONECT   52  125
CONECT   53   54  126
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  127
CONECT   58  128
CONECT   59   60   67  129
CONECT   60   61  130  131
CONECT   61   62  132  133
CONECT   62   63   67  134
CONECT   63   64   78  135
CONECT   64   65   69  136
CONECT   65   66  137  138
CONECT   66   67  139  140
CONECT   67   68
CONECT   68  141  142  143
CONECT   69   70   71   76
CONECT   70  144  145  146
CONECT   71   72  147  148
CONECT   72   73  149  150
CONECT   73   74   75  151
CONECT   74  152
CONECT   75   76  153  154
CONECT   76   77  155
CONECT   77   78  156  157
CONECT   78   79  158
CONECT   79  159
END
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SMILES for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
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INCHI for HMDB0062743 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA)

InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)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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Synonyms
ValueSource
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestan-26-oyl-coenzyme AChEBI
(24R,25R)-3a,7a,24-Trihydroxy-5b-cholestan-26-oyl-coenzyme AGenerator
(24R,25R)-3Α,7α,24-trihydroxy-5β-cholestan-26-oyl-coenzyme AGenerator
(24R,25R)-3a,7a,24-Trihydroxy-5b-cholestan-26-oyl-CoAGenerator
(24R,25R)-3Α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoAGenerator
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoASMPDB
Chemical FormulaC48H80N7O20P3S
Average Molecular Weight1200.18
Monoisotopic Molecular Weight1199.439170172
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2R,3R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-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-[({[(3R)-3-({2-[(2-{[(2R,3R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-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 Number211363-15-4
SMILES
[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChI Identifier
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)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 KeySZBMUAIJWNJARR-UIZKVWQNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent(R)-3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Trihydroxy bile acid, alcohol, or derivatives
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-alpha-hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • 6-aminopurine
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Pyrimidine
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Phosphoric acid ester
  • N-substituted imidazole
  • Imidolactam
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Azole
  • Tetrahydrofuran
  • Cyclic alcohol
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Oxacycle
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Primary amine
  • Alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.65 g/lALOGPS
LogP2.08ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.24ALOGPS
logP-1.7ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area424.32 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity284.13 m³·mol⁻¹ChemAxon
Polarizability121.64 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]-323.13830932474
DeepCCS[M+Na]+297.15830932474
AllCCS[M+H]+321.232859911
AllCCS[M+H-H2O]+321.832859911
AllCCS[M+NH4]+320.632859911
AllCCS[M+Na]+320.432859911
AllCCS[M-H]-267.332859911
AllCCS[M+Na-2H]-272.632859911
AllCCS[M+HCOO]-278.432859911

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, 2022.4.71 minutes32390414
Predicted by Siyang on May 30, 202213.8994 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.0 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2798.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid121.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid204.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid494.0 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 Acid658.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1012.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid948.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid643.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1020.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate397.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA345.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water335.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 10V, Positive-QTOFsplash10-01p9-1900012000-622aba437f7430e017fb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 20V, Positive-QTOFsplash10-000i-0900225000-2ec5547c65b2f24e0c942019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 40V, Positive-QTOFsplash10-000i-1900011000-ed3cd21797c8357fb61c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 10V, Negative-QTOFsplash10-001i-2900432410-2a5b364cc28a01f6501b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 20V, Negative-QTOFsplash10-001i-3900121010-4fe3346cb382c95a93b62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-fd2f0a5af0fa8cb2631c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 10V, Positive-QTOFsplash10-0ue9-0590000100-a993f501ff577e748bc92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 20V, Positive-QTOFsplash10-03du-0920000140-9ca1861b20b34b00e8842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 40V, Positive-QTOFsplash10-0006-0000009000-69f13fd1c2d17bbe07772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 10V, Negative-QTOFsplash10-0002-0900000000-a2662b05b64458afaeab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 20V, Negative-QTOFsplash10-0032-3900501200-32c3c2edb026869f88312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA 40V, Negative-QTOFsplash10-014r-5203703900-fbf7d77c1025cfde603c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 ID58145680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91828292
PDB IDNot Available
ChEBI ID88065
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.