Hmdb loader

Showing metabocard for 20-Methyltricosanoyl-CoA (HMDB0300773)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-21 18:38:14 UTC
Update Date2021-10-01 16:50:15 UTC
HMDB IDHMDB0300773
Secondary Accession NumbersNone
Metabolite Identification
Common Name20-Methyltricosanoyl-CoA
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0300773 (20-Methyltricosanoyl-CoA)

  Mrv1652304092123432D          

 73 75  0  0  0  0            999 V2000
   17.7046    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9901    0.3762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2756    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5611    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8467    0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7033    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9888    0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8454    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5909   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2257    1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2769    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7059    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1348    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9927    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7071    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4216    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1361    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8506    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5650    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2795    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2795   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9940    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7084    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4229    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  9  1  0  0  0  0
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 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0300773 (20-Methyltricosanoyl-CoA)

HMDB0300773
     RDKit          3D
20-Methyltricosanoyl-CoA
155157  0  0  0  0  0  0  0  0999 V2000
   20.5030    1.3481   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0143    0.8686   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9729    0.2951   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8765    1.3148    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4411    2.5237    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8459    0.5586    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6595    1.3362    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8286    1.9559    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2768    1.0179   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4830   -0.1079   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    0.2759    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6895   -1.0328    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869   -0.6143    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389   -1.6708    2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039   -2.7315    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -2.3056    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -1.6575   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400   -1.1854   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -0.0529    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    0.5002   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.5598   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.1402   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.7223   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.0662   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.2249   -2.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    0.7542   -0.3065 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.1965    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.2477    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.3155    0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -1.3955    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -2.3826   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2030   -2.2373   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1328   -0.4545   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5197    0.0063    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9011    1.6596    0.0103 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5735    2.4151   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7723    2.0276   -1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7842    2.1128    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8525    0.8794    1.7445 P   0  0  0  0  0  5  0  0  0  0  0  0
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  -13.4522    1.2447    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9975    2.1830    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4165    2.4399    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0715    1.2315    1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8953    0.5811    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1707    0.0042    0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2304    0.5376   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2104   -0.3770   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7527   -1.5574   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2610   -2.8276   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5393   -3.1164   -0.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4988   -3.7839    0.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2785   -3.5465    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7744   -2.3117    0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4923   -1.3061    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4430    1.5592   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1965    1.6254   -1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3401    2.8697    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2957    3.7838   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7001    5.1995   -0.8181 P   0  0  0  0  0  5  0  0  0  0  0  0
  -16.3735    5.2994   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0403    5.1449   -1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1578    6.5741    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8619    0.5723   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0337    2.3195   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3721    1.4547   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7683    0.0593   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5782    1.6622   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4489   -0.5735   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4451   -0.0039    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3710    1.6949   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6328    3.2921    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1527    3.0158    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8879    2.3502    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6115   -0.3538    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0300773 (20-Methyltricosanoyl-CoA)

  Mrv1652304092123432D          

 73 75  0  0  0  0            999 V2000
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0300773

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N7O17P3S/c1-5-22-33(2)23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-36(54)73-28-27-47-35(53)25-26-48-43(57)40(56)45(3,4)30-66-72(63,64)69-71(61,62)65-29-34-39(68-70(58,59)60)38(55)44(67-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,55-56H,5-30H2,1-4H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)

> <INCHI_KEY>
HNROAGYBLBZKEO-UHFFFAOYSA-N

> <FORMULA>
C45H82N7O17P3S

> <MOLECULAR_WEIGHT>
1118.16

> <EXACT_MASS>
1117.470076376

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
118.4275459284103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(20-methyltricosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.997309130185374

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
273.4035

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(20-methyltricosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0300773 (20-Methyltricosanoyl-CoA)

HMDB0300773
     RDKit          3D
20-Methyltricosanoyl-CoA
155157  0  0  0  0  0  0  0  0999 V2000
   20.5030    1.3481   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0143    0.8686   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9729    0.2951   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8765    1.3148    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4411    2.5237    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8459    0.5586    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6595    1.3362    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8286    1.9559    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2768    1.0179   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4830   -0.1079   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    0.2759    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6895   -1.0328    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869   -0.6143    2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389   -1.6708    2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1039   -2.7315    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -2.3056    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -1.6575   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400   -1.1854   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -0.0529    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    0.5002   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.5598   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.1402   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.7223   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.0662   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.2249   -2.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    0.7542   -0.3065 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.1965    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.2477    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.3155    0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -1.3955    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -2.3826   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -0.1097   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -0.6201   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -1.5380   -1.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -1.2302   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -0.0568   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -2.1563   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -3.4571   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -1.9213   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2030   -2.2373   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9257   -2.7677   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1328   -0.4545   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5197    0.0063    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9011    1.6596    0.0103 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5735    2.4151   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7723    2.0276   -1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7842    2.1128    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8525    0.8794    1.7445 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.5014   -0.4116    1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8576    0.5416    3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4522    1.2447    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9975    2.1830    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4165    2.4399    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0715    1.2315    1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8953    0.5811    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1707    0.0042    0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2304    0.5376   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2104   -0.3770   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7527   -1.5574   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2610   -2.8276   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5393   -3.1164   -0.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4988   -3.7839    0.4890 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2785   -3.5465    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7744   -2.3117    0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4923   -1.3061    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4430    1.5592   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1965    1.6254   -1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3401    2.8697    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2957    3.7838   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7001    5.1995   -0.8181 P   0  0  0  0  0  5  0  0  0  0  0  0
  -16.3735    5.2994   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0403    5.1449   -1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1578    6.5741    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8619    0.5723   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0337    2.3195   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3721    1.4547   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7683    0.0593   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5782    1.6622   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4489   -0.5735   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4451   -0.0039    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3710    1.6949   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6328    3.2921    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1527    3.0158    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8879    2.3502    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6115   -0.3538    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3814    0.1990    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315    0.7725    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0638    2.1946    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3293    2.7778   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9268    2.4092    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5701    1.6244   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0406    0.6371   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636   -0.6699   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1031   -0.8721    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5139    0.8040    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6189    0.9053    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574   -1.5815    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3942   -1.6790    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007   -0.0303    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    0.2007    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5443   -2.1147    3.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165   -1.1044    3.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8035   -3.3365    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435   -3.4578    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -1.7598    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020   -3.3221    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9396   -2.4265   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487   -0.7963    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -2.0403   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -0.7902   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940    0.7784   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -0.1811    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.7784   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    1.3772    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -0.8409    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -1.4209   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.0214   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    0.4192   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -1.5937   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.9790    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    0.2575    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    0.8329    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.8768    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -1.4593    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -2.6222    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    0.3691   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.4629    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    0.3097   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.0854   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796   -2.5401   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8418   -2.1234    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -3.9759    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0657   -2.2852   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6855   -3.2049   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -1.4026   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9446   -3.6285   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7765   -3.1989    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8790   -2.2236   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2776    0.1893   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9326   -0.3226   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4108    2.8795   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8984   -0.4516    3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4127    3.1114    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0119    1.6964    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8288    3.1816    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1836   -0.2524    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3174    1.5731   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9583   -4.0688   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0698   -2.4139   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6453   -4.2992    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4109    1.2158   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3458    2.5789   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3327    3.3034    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6100    5.1947   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1510    6.3588    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 18 19  1  0
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 48 50  1  0
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 64 65  2  0
 55 66  1  0
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 68 53  1  0
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 67152  1  0
 68153  1  0
 72154  1  0
 73155  1  0
M  END
Download

PDB for HMDB0300773 (20-Methyltricosanoyl-CoA)

HEADER    PROTEIN                                 09-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-21         0                                  
HETATM    1  O   UNK     0      33.049   3.012   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      33.049   1.472   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      31.715   0.702   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      30.381   1.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.047   0.702   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      27.714   1.472   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.380   0.702   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.380  -0.838   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.046   1.472   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.713   0.702   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      22.379   1.472   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      21.045   0.702   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.045  -0.838   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.712   1.472   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.712   3.012   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.378   0.702   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.148  -0.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.608   2.036   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.044  -0.068   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.711   0.702   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      14.377  -0.068   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      15.147  -1.402   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.607   1.266   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.043  -0.838   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      11.710  -0.068   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      10.940  -1.402   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.480   1.266   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.376   0.702   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.042  -0.068   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.709   0.702   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.302   0.076   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.271   1.220   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.740   1.059   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.970  -0.274   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.463   0.046   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.302   1.577   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.057   2.483   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.217   4.014   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.624   4.640   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.870   3.735   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.709   2.204   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.350   1.856   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.041   2.554   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.415   3.961   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.548   2.234   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.692   3.264   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      10.157   2.788   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0       9.681   1.324   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.633   4.253   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.621   2.312   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      34.382   0.702   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.716   1.472   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.050   0.702   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.383   1.472   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.717   0.702   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.051   1.472   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      42.384   0.702   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.718   1.472   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      45.052   0.702   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      46.385   1.472   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      47.719   0.702   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      49.053   1.472   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      50.386   0.702   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      51.720   1.472   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      53.054   0.702   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      54.387   1.472   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      55.721   0.702   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      57.055   1.472   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      58.388   0.702   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      58.388  -0.838   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      59.722   1.472   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      61.056   0.702   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      62.389   1.472   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   33                                                  
CONECT   42   37                                                            
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   30   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51    2   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0300773 (20-Methyltricosanoyl-CoA)

COMPND    HMDB0300773
HETATM    1  C1  UNL     1      20.503   1.348  -2.409  1.00  0.00           C  
HETATM    2  C2  UNL     1      21.014   0.869  -1.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      19.973   0.295  -0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.876   1.315   0.156  1.00  0.00           C  
HETATM    5  C5  UNL     1      19.441   2.524   0.859  1.00  0.00           C  
HETATM    6  C6  UNL     1      17.846   0.559   0.941  1.00  0.00           C  
HETATM    7  C7  UNL     1      16.660   1.336   1.365  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.829   1.956   0.305  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.277   1.018  -0.723  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.483  -0.108  -0.148  1.00  0.00           C  
HETATM   11  C11 UNL     1      13.332   0.276   0.708  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.689  -1.033   1.217  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.587  -0.614   2.128  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.839  -1.671   2.800  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.104  -2.731   2.110  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.992  -2.306   1.226  1.00  0.00           C  
HETATM   17  C17 UNL     1       9.420  -1.657  -0.043  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.140  -1.185  -0.764  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.602  -0.053   0.053  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.292   0.500  -0.433  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.183  -0.560  -0.311  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.938   0.140  -0.791  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.695  -0.722  -0.681  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.534   0.066  -1.218  1.00  0.00           C  
HETATM   25  O1  UNL     1       1.546   0.225  -2.434  1.00  0.00           O  
HETATM   26  S1  UNL     1       0.210   0.754  -0.306  1.00  0.00           S  
HETATM   27  C25 UNL     1      -0.028   0.197   1.354  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.556  -1.248   1.426  1.00  0.00           C  
HETATM   29  N1  UNL     1      -1.828  -1.316   0.721  1.00  0.00           N  
HETATM   30  C27 UNL     1      -2.919  -1.395   0.122  1.00  0.00           C  
HETATM   31  O2  UNL     1      -3.757  -2.383  -0.099  1.00  0.00           O  
HETATM   32  C28 UNL     1      -3.516  -0.110  -0.556  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.340  -0.620  -1.702  1.00  0.00           C  
HETATM   34  N2  UNL     1      -5.383  -1.538  -1.383  1.00  0.00           N  
HETATM   35  C30 UNL     1      -6.471  -1.230  -0.546  1.00  0.00           C  
HETATM   36  O3  UNL     1      -6.506  -0.057  -0.036  1.00  0.00           O  
HETATM   37  C31 UNL     1      -7.575  -2.156  -0.209  1.00  0.00           C  
HETATM   38  O4  UNL     1      -7.120  -3.457  -0.544  1.00  0.00           O  
HETATM   39  C32 UNL     1      -8.746  -1.921  -1.168  1.00  0.00           C  
HETATM   40  C33 UNL     1      -8.203  -2.237  -2.558  1.00  0.00           C  
HETATM   41  C34 UNL     1      -9.926  -2.768  -0.872  1.00  0.00           C  
HETATM   42  C35 UNL     1      -9.133  -0.454  -1.164  1.00  0.00           C  
HETATM   43  O5  UNL     1      -9.520   0.006   0.087  1.00  0.00           O  
HETATM   44  P1  UNL     1      -9.901   1.660   0.010  1.00  0.00           P  
HETATM   45  O6  UNL     1      -8.573   2.415  -0.049  1.00  0.00           O  
HETATM   46  O7  UNL     1     -10.772   2.028  -1.392  1.00  0.00           O  
HETATM   47  O8  UNL     1     -10.784   2.113   1.369  1.00  0.00           O  
HETATM   48  P2  UNL     1     -11.852   0.879   1.745  1.00  0.00           P  
HETATM   49  O9  UNL     1     -11.501  -0.412   1.030  1.00  0.00           O  
HETATM   50  O10 UNL     1     -11.858   0.542   3.411  1.00  0.00           O  
HETATM   51  O11 UNL     1     -13.452   1.245   1.271  1.00  0.00           O  
HETATM   52  C36 UNL     1     -13.997   2.183   2.164  1.00  0.00           C  
HETATM   53  C37 UNL     1     -15.417   2.440   1.681  1.00  0.00           C  
HETATM   54  O12 UNL     1     -16.071   1.231   1.738  1.00  0.00           O  
HETATM   55  C38 UNL     1     -15.895   0.581   0.516  1.00  0.00           C  
HETATM   56  N3  UNL     1     -17.171   0.004   0.107  1.00  0.00           N  
HETATM   57  C39 UNL     1     -18.230   0.538  -0.474  1.00  0.00           C  
HETATM   58  N4  UNL     1     -19.210  -0.377  -0.667  1.00  0.00           N  
HETATM   59  C40 UNL     1     -18.753  -1.557  -0.184  1.00  0.00           C  
HETATM   60  C41 UNL     1     -19.261  -2.828  -0.078  1.00  0.00           C  
HETATM   61  N5  UNL     1     -20.539  -3.116  -0.547  1.00  0.00           N  
HETATM   62  N6  UNL     1     -18.499  -3.784   0.489  1.00  0.00           N  
HETATM   63  C42 UNL     1     -17.279  -3.547   0.948  1.00  0.00           C  
HETATM   64  N7  UNL     1     -16.774  -2.312   0.851  1.00  0.00           N  
HETATM   65  C43 UNL     1     -17.492  -1.306   0.289  1.00  0.00           C  
HETATM   66  C44 UNL     1     -15.443   1.559  -0.498  1.00  0.00           C  
HETATM   67  O13 UNL     1     -16.197   1.625  -1.656  1.00  0.00           O  
HETATM   68  C45 UNL     1     -15.340   2.870   0.244  1.00  0.00           C  
HETATM   69  O14 UNL     1     -16.296   3.784  -0.118  1.00  0.00           O  
HETATM   70  P3  UNL     1     -15.700   5.199  -0.818  1.00  0.00           P  
HETATM   71  O15 UNL     1     -16.373   5.299  -2.176  1.00  0.00           O  
HETATM   72  O16 UNL     1     -14.040   5.145  -1.106  1.00  0.00           O  
HETATM   73  O17 UNL     1     -16.158   6.574   0.042  1.00  0.00           O  
HETATM   74  H1  UNL     1      19.862   0.572  -2.873  1.00  0.00           H  
HETATM   75  H2  UNL     1      20.034   2.320  -2.288  1.00  0.00           H  
HETATM   76  H3  UNL     1      21.372   1.455  -3.115  1.00  0.00           H  
HETATM   77  H4  UNL     1      21.768   0.059  -1.253  1.00  0.00           H  
HETATM   78  H5  UNL     1      21.578   1.662  -0.528  1.00  0.00           H  
HETATM   79  H6  UNL     1      19.449  -0.574  -0.574  1.00  0.00           H  
HETATM   80  H7  UNL     1      20.445  -0.004   0.765  1.00  0.00           H  
HETATM   81  H8  UNL     1      18.371   1.695  -0.767  1.00  0.00           H  
HETATM   82  H9  UNL     1      18.633   3.292   1.029  1.00  0.00           H  
HETATM   83  H10 UNL     1      20.153   3.016   0.135  1.00  0.00           H  
HETATM   84  H11 UNL     1      19.888   2.350   1.826  1.00  0.00           H  
HETATM   85  H12 UNL     1      17.611  -0.354   0.348  1.00  0.00           H  
HETATM   86  H13 UNL     1      18.381   0.199   1.876  1.00  0.00           H  
HETATM   87  H14 UNL     1      16.032   0.773   2.126  1.00  0.00           H  
HETATM   88  H15 UNL     1      17.064   2.195   2.003  1.00  0.00           H  
HETATM   89  H16 UNL     1      16.329   2.778  -0.242  1.00  0.00           H  
HETATM   90  H17 UNL     1      14.927   2.409   0.814  1.00  0.00           H  
HETATM   91  H18 UNL     1      14.570   1.624  -1.351  1.00  0.00           H  
HETATM   92  H19 UNL     1      16.041   0.637  -1.439  1.00  0.00           H  
HETATM   93  H20 UNL     1      14.064  -0.670  -1.037  1.00  0.00           H  
HETATM   94  H21 UNL     1      15.103  -0.872   0.356  1.00  0.00           H  
HETATM   95  H22 UNL     1      12.514   0.804   0.173  1.00  0.00           H  
HETATM   96  H23 UNL     1      13.619   0.905   1.571  1.00  0.00           H  
HETATM   97  H24 UNL     1      13.457  -1.581   1.809  1.00  0.00           H  
HETATM   98  H25 UNL     1      12.394  -1.679   0.395  1.00  0.00           H  
HETATM   99  H26 UNL     1      12.101  -0.030   3.032  1.00  0.00           H  
HETATM  100  H27 UNL     1      10.941   0.201   1.760  1.00  0.00           H  
HETATM  101  H28 UNL     1      11.544  -2.115   3.597  1.00  0.00           H  
HETATM  102  H29 UNL     1      10.117  -1.104   3.527  1.00  0.00           H  
HETATM  103  H30 UNL     1      10.803  -3.337   1.427  1.00  0.00           H  
HETATM  104  H31 UNL     1       9.744  -3.458   2.904  1.00  0.00           H  
HETATM  105  H32 UNL     1       8.201  -1.760   1.795  1.00  0.00           H  
HETATM  106  H33 UNL     1       8.502  -3.322   0.906  1.00  0.00           H  
HETATM  107  H34 UNL     1       9.940  -2.426  -0.704  1.00  0.00           H  
HETATM  108  H35 UNL     1      10.049  -0.796   0.098  1.00  0.00           H  
HETATM  109  H36 UNL     1       7.445  -2.040  -0.867  1.00  0.00           H  
HETATM  110  H37 UNL     1       8.488  -0.790  -1.731  1.00  0.00           H  
HETATM  111  H38 UNL     1       8.394   0.778  -0.095  1.00  0.00           H  
HETATM  112  H39 UNL     1       7.590  -0.181   1.134  1.00  0.00           H  
HETATM  113  H40 UNL     1       6.414   0.778  -1.499  1.00  0.00           H  
HETATM  114  H41 UNL     1       6.063   1.377   0.162  1.00  0.00           H  
HETATM  115  H42 UNL     1       5.077  -0.841   0.743  1.00  0.00           H  
HETATM  116  H43 UNL     1       5.420  -1.421  -0.949  1.00  0.00           H  
HETATM  117  H44 UNL     1       3.794   1.021  -0.130  1.00  0.00           H  
HETATM  118  H45 UNL     1       4.088   0.419  -1.859  1.00  0.00           H  
HETATM  119  H46 UNL     1       2.813  -1.594  -1.336  1.00  0.00           H  
HETATM  120  H47 UNL     1       2.475  -0.979   0.357  1.00  0.00           H  
HETATM  121  H48 UNL     1       0.819   0.257   2.041  1.00  0.00           H  
HETATM  122  H49 UNL     1      -0.836   0.833   1.828  1.00  0.00           H  
HETATM  123  H50 UNL     1       0.223  -1.877   0.984  1.00  0.00           H  
HETATM  124  H51 UNL     1      -0.624  -1.459   2.506  1.00  0.00           H  
HETATM  125  H52 UNL     1      -1.891  -2.622   1.133  1.00  0.00           H  
HETATM  126  H53 UNL     1      -2.627   0.369  -0.999  1.00  0.00           H  
HETATM  127  H54 UNL     1      -4.051   0.463   0.203  1.00  0.00           H  
HETATM  128  H55 UNL     1      -4.797   0.310  -2.176  1.00  0.00           H  
HETATM  129  H56 UNL     1      -3.625  -1.085  -2.442  1.00  0.00           H  
HETATM  130  H57 UNL     1      -5.380  -2.540  -1.784  1.00  0.00           H  
HETATM  131  H58 UNL     1      -7.842  -2.123   0.827  1.00  0.00           H  
HETATM  132  H59 UNL     1      -6.962  -3.976   0.289  1.00  0.00           H  
HETATM  133  H60 UNL     1      -9.066  -2.285  -3.289  1.00  0.00           H  
HETATM  134  H61 UNL     1      -7.686  -3.205  -2.529  1.00  0.00           H  
HETATM  135  H62 UNL     1      -7.567  -1.403  -2.895  1.00  0.00           H  
HETATM  136  H63 UNL     1      -9.945  -3.629  -1.571  1.00  0.00           H  
HETATM  137  H64 UNL     1      -9.777  -3.199   0.154  1.00  0.00           H  
HETATM  138  H65 UNL     1     -10.879  -2.224  -0.927  1.00  0.00           H  
HETATM  139  H66 UNL     1      -8.278   0.189  -1.501  1.00  0.00           H  
HETATM  140  H67 UNL     1      -9.933  -0.323  -1.938  1.00  0.00           H  
HETATM  141  H68 UNL     1     -10.411   2.879  -1.746  1.00  0.00           H  
HETATM  142  H69 UNL     1     -11.898  -0.452   3.554  1.00  0.00           H  
HETATM  143  H70 UNL     1     -13.413   3.111   2.130  1.00  0.00           H  
HETATM  144  H71 UNL     1     -14.012   1.696   3.170  1.00  0.00           H  
HETATM  145  H72 UNL     1     -15.829   3.182   2.360  1.00  0.00           H  
HETATM  146  H73 UNL     1     -15.184  -0.252   0.697  1.00  0.00           H  
HETATM  147  H74 UNL     1     -18.317   1.573  -0.762  1.00  0.00           H  
HETATM  148  H75 UNL     1     -20.958  -4.069  -0.333  1.00  0.00           H  
HETATM  149  H76 UNL     1     -21.070  -2.414  -1.099  1.00  0.00           H  
HETATM  150  H77 UNL     1     -16.645  -4.299   1.411  1.00  0.00           H  
HETATM  151  H78 UNL     1     -14.411   1.216  -0.834  1.00  0.00           H  
HETATM  152  H79 UNL     1     -16.346   2.579  -1.890  1.00  0.00           H  
HETATM  153  H80 UNL     1     -14.333   3.303   0.002  1.00  0.00           H  
HETATM  154  H81 UNL     1     -13.610   5.195  -0.194  1.00  0.00           H  
HETATM  155  H82 UNL     1     -16.151   6.359   0.988  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5    6   81
CONECT    5   82   83   84
CONECT    6    7   85   86
CONECT    7    8   87   88
CONECT    8    9   89   90
CONECT    9   10   91   92
CONECT   10   11   93   94
CONECT   11   12   95   96
CONECT   12   13   97   98
CONECT   13   14   99  100
CONECT   14   15  101  102
CONECT   15   16  103  104
CONECT   16   17  105  106
CONECT   17   18  107  108
CONECT   18   19  109  110
CONECT   19   20  111  112
CONECT   20   21  113  114
CONECT   21   22  115  116
CONECT   22   23  117  118
CONECT   23   24  119  120
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  121  122
CONECT   28   29  123  124
CONECT   29   30  125
CONECT   30   31   31   32
CONECT   32   33  126  127
CONECT   33   34  128  129
CONECT   34   35  130
CONECT   35   36   36   37
CONECT   37   38   39  131
CONECT   38  132
CONECT   39   40   41   42
CONECT   40  133  134  135
CONECT   41  136  137  138
CONECT   42   43  139  140
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  141
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  142
CONECT   51   52
CONECT   52   53  143  144
CONECT   53   54   68  145
CONECT   54   55
CONECT   55   56   66  146
CONECT   56   57   65
CONECT   57   58   58  147
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61   62
CONECT   61  148  149
CONECT   62   63   63
CONECT   63   64  150
CONECT   64   65   65
CONECT   66   67   68  151
CONECT   67  152
CONECT   68   69  153
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  154
CONECT   73  155
END
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SMILES for HMDB0300773 (20-Methyltricosanoyl-CoA)

CCCC(C)CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0300773 (20-Methyltricosanoyl-CoA)

InChI=1S/C45H82N7O17P3S/c1-5-22-33(2)23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-36(54)73-28-27-47-35(53)25-26-48-43(57)40(56)45(3,4)30-66-72(63,64)69-71(61,62)65-29-34-39(68-70(58,59)60)38(55)44(67-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,55-56H,5-30H2,1-4H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-({[({[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-[(20-methyltricosanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
4-({[({[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-[(20-methyltricosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateHMDB
4-({[({[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-[(20-methyltricosanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidHMDB
Chemical FormulaC45H82N7O17P3S
Average Molecular Weight1118.16
Monoisotopic Molecular Weight1117.470076376
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(20-methyltricosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(20-methyltricosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCC(C)CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H82N7O17P3S/c1-5-22-33(2)23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-36(54)73-28-27-47-35(53)25-26-48-43(57)40(56)45(3,4)30-66-72(63,64)69-71(61,62)65-29-34-39(68-70(58,59)60)38(55)44(67-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,55-56H,5-30H2,1-4H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)
InChI KeyHNROAGYBLBZKEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery long-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Beta amino acid or derivatives
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Methyltricosanoyl-CoA 10V, Negative-QTOFsplash10-014i-0900000000-a6284c4635ae405159752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Methyltricosanoyl-CoA 20V, Negative-QTOFsplash10-014i-6902302400-a2583db903658ca5bed22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Methyltricosanoyl-CoA 40V, Negative-QTOFsplash10-004j-9203500300-12a6c9f401fcaa4e14512021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Methyltricosanoyl-CoA 10V, Positive-QTOFsplash10-014i-0900000000-163022a4f988b51072242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Methyltricosanoyl-CoA 20V, Positive-QTOFsplash10-000i-5900000203-683a43cd83ac63783cbc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20-Methyltricosanoyl-CoA 40V, Positive-QTOFsplash10-03di-0000349000-28d56273dbffab7164512021-10-21Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157008874
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
  2. Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]