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Showing metabocard for Docosa-4,7,10,13,16-pentaenoyl CoA (HMDB0006513)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 13:18:05 UTC
Update Date2022-03-07 02:49:32 UTC
HMDB IDHMDB0006513
Secondary Accession Numbers
  • HMDB06513
Metabolite Identification
Common NameDocosa-4,7,10,13,16-pentaenoyl CoA
Description(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA is an intermediate in the biosynthesis of unsaturated fatty acids. (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA is produced from (7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA via thiol ester hydrolases (EC 3.1.2.-) or from (6Z,9Z,12Z,15Z,18Z)-Tetracosapentaenoyl-CoA via the enzyme fatty acyl-CoA oxidase (EC 1.3.3.6 ). 4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA can also be used in the synthesis of (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA via the enzyme acetyl-CoA acyltransferase 1 (EC:2.3.1.16).
Structure
Data?1582752388
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)


  Mrv1652309151718382D          

 71 73  0  0  0  0            999 V2000
    3.4334   -4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9898   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9096    0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2421    0.4338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4971   -0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8070   -1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5977   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

HMDB0006513
     RDKit          3D
Docosa-4,7,10,13,16-pentaenoyl CoA
139141  0  0  0  0  0  0  0  0999 V2000
   -5.2770    1.6475    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.0644   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.6741   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.5341   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.4007   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.4802   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.6627    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2329    3.3044    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)


  Mrv1652309151718382D          

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M  END
> <DATABASE_ID>
HMDB0006513

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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

> <INCHI_IDENTIFIER>
InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
QKBTYZDPVNTERQ-UWVCYPHHSA-N

> <FORMULA>
C43H68N7O17P3S

> <MOLECULAR_WEIGHT>
1080.03

> <EXACT_MASS>
1079.360525926

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.43057385543057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]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>
3.84

> <JCHEM_LOGP>
1.4561130855187059

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
269.8369

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]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 HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

HMDB0006513
     RDKit          3D
Docosa-4,7,10,13,16-pentaenoyl CoA
139141  0  0  0  0  0  0  0  0999 V2000
   -5.2770    1.6475    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.0644   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.6741   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.5341   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.4007   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.4802   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.6627    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    2.8285    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    3.3044    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    4.4775    3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    5.7256    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    6.7986    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    7.4200    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    7.1268    3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    6.9221    4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    5.8121    4.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    4.5181    3.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535    3.9634    2.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8457    2.8088    3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    1.8924    4.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096    0.5206    3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.3583    4.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    0.1935    6.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.9430    5.0641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -2.7273    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -2.9527    2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -3.7816    1.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -3.5936    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.5453    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -4.6491    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -4.4865    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -3.3253   -0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -3.1641   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -4.0924   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -2.1419   -1.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610   -2.4048   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.7105   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4157    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.0030   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.0250   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.3345   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    2.1511   -2.2313 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5335    1.8598   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    3.8196   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.7304   -3.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    1.2578   -4.4375 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0014    2.1718   -5.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    1.4927   -3.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -0.3628   -4.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -1.1315   -4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -2.5868   -4.7176 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4579   -3.2452   -3.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -4.4464   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5674   -4.8953   -2.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735   -5.0627   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -5.4922   -0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277   -5.6195   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -6.0280    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355   -6.4201    1.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -6.0619    1.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -5.6971    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -5.3079   -0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -5.2408   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -4.0673   -3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6014   -5.1149   -3.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -3.1752   -4.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5857   -3.7991   -5.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.3315   -6.0188 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7543   -3.7594   -7.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -3.7770   -5.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.6222   -6.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    1.2187    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    2.7245    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.3519    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    0.1045   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    1.6662   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.1905   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    0.0335   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.8355   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    2.1247   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.8822   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.7511   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    4.2314   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    4.5101    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    1.8497    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    2.3515    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    2.4434    3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    4.5376    3.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    5.7952    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    6.1622    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    7.1315    4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    8.2230    4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    6.3004    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    8.0604    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    7.8356    4.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    5.8067    5.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537    3.7576    4.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    4.6347    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    4.5875    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6496    2.5311    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    1.6579    4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501    2.2093    5.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    0.0802    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    0.6738    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -3.7847    4.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7812   -2.1872   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.6587   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 90  1  0
 12 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 16 96  1  0
 17 97  1  0
 17 98  1  0
 18 99  1  0
 19100  1  0
 20101  1  0
 20102  1  0
 21103  1  0
 21104  1  0
 25105  1  0
 25106  1  0
 26107  1  0
 26108  1  0
 27109  1  0
 30110  1  0
 30111  1  0
 31112  1  0
 31113  1  0
 32114  1  0
 35115  1  6
 36116  1  0
 38117  1  0
 38118  1  0
 38119  1  0
 39120  1  0
 39121  1  0
 39122  1  0
 40123  1  0
 40124  1  0
 44125  1  0
 48126  1  0
 50127  1  0
 50128  1  0
 51129  1  6
 53130  1  6
 55131  1  0
 59132  1  0
 59133  1  0
 61134  1  0
 64135  1  1
 65136  1  0
 66137  1  1
 70138  1  0
 71139  1  0
M  END
Download

PDB for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0       6.409  -7.503   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.023  -6.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.714  -7.503   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.714  -9.043   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.277   0.810   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.031   1.715   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.801  -0.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.785   0.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.261  -0.654   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.706  -1.901   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.315  -6.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.071  -7.503   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.649  -7.503   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.982  -6.733   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.316  -7.503   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.596  -4.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.982  -5.193   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.596  -2.883   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -4.263  -2.883   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.929  -2.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.262  -0.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.366   1.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.596   0.197   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.826   1.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.929  -0.573   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.263   0.197   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.071   0.197   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.152   0.197   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.232   0.197   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.611   1.737   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.611  -1.343   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.692   1.737   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.692  -1.343   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0       2.611   0.197   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0       5.692   0.197   0.000  0.00  0.00           P+0
HETATM   36  C   UNK     0       8.321   1.286   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.356  -1.901   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.816  -3.441   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.896  -3.441   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0       9.356  -3.441   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0       9.356  -4.981   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      13.742   1.286   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      14.886   0.255   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.368   2.693   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.220   1.025   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      14.886  -1.285   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      15.899   2.532   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      17.554   0.255   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.220  -2.054   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      17.554  -1.284   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      18.887   1.025   0.000  0.00  0.00           N+0
HETATM   52  S   UNK     0       2.405  -6.733   0.000  0.00  0.00           S+0
HETATM   53  C   UNK     0       9.075  -7.416   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.126  -8.955   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.819  -9.769   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.730  -6.711   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.819 -11.309   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.152 -12.079   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.152 -13.619   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.486 -14.389   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.820 -13.619   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.154 -14.389   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.487 -13.619   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.487 -12.079   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.821 -11.309   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.821  -9.769   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.487  -8.999   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.487  -7.459   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.821  -6.689   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.154  -7.459   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.488  -6.689   0.000  0.00  0.00           C+0
CONECT    1    2   56                                                       
CONECT    2    1    3                                                       
CONECT    3    2   52    4                                                  
CONECT    4    3                                                            
CONECT    5   42    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   36    9                                                  
CONECT    9    7    8   37                                                  
CONECT   10    7                                                            
CONECT   11   13   12                                                       
CONECT   12   11   52                                                       
CONECT   13   14   11                                                       
CONECT   14   17   13   15                                                  
CONECT   15   14                                                            
CONECT   16   18   17                                                       
CONECT   17   14   16                                                       
CONECT   18   16   20                                                       
CONECT   19   20                                                            
CONECT   20   18   19   25                                                  
CONECT   21   23   27                                                       
CONECT   22   23                                                            
CONECT   23   25   21   22   24                                             
CONECT   24   23                                                            
CONECT   25   20   23   26                                                  
CONECT   26   25                                                            
CONECT   27   21   34                                                       
CONECT   28   34   35                                                       
CONECT   29   35   36                                                       
CONECT   30   34                                                            
CONECT   31   34                                                            
CONECT   32   35                                                            
CONECT   33   35                                                            
CONECT   34   27   28   30   31                                             
CONECT   35   28   29   32   33                                             
CONECT   36    8   29                                                       
CONECT   37    9   40                                                       
CONECT   38   40                                                            
CONECT   39   40                                                            
CONECT   40   37   38   39   41                                             
CONECT   41   40                                                            
CONECT   42    5   43   44                                                  
CONECT   43   42   45   46                                                  
CONECT   44   42   47                                                       
CONECT   45   43   48   47                                                  
CONECT   46   43   49                                                       
CONECT   47   44   45                                                       
CONECT   48   45   50   51                                                  
CONECT   49   46   50                                                       
CONECT   50   48   49                                                       
CONECT   51   48                                                            
CONECT   52    3   12                                                       
CONECT   53   56   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   57                                                       
CONECT   56   53    1                                                       
CONECT   57   55   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                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END
Download

3D PDB for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

COMPND    HMDB0006513
HETATM    1  C1  UNL     1      -5.277   1.647   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.204   1.064  -1.244  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.876   0.674  -1.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.756   1.534  -1.962  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.019   2.401  -1.038  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.760   3.480  -0.426  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.849   3.663   0.912  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.229   2.828   1.882  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.233   3.304   2.815  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.774   4.478   3.051  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.144   5.726   2.449  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.409   6.799   3.469  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.508   7.420   3.774  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.796   7.127   3.125  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.853   6.922   4.136  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.472   5.812   4.428  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.169   4.518   3.759  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.253   3.963   2.954  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.846   2.809   3.164  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.520   1.892   4.246  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.010   0.521   3.753  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.790  -0.358   4.932  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.160   0.193   6.015  1.00  0.00           O  
HETATM   24  S1  UNL     1      -5.138  -1.943   5.064  1.00  0.00           S  
HETATM   25  C23 UNL     1      -4.254  -2.727   3.808  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.970  -2.953   2.481  1.00  0.00           C  
HETATM   27  N1  UNL     1      -4.134  -3.782   1.675  1.00  0.00           N  
HETATM   28  C25 UNL     1      -2.815  -3.594   1.242  1.00  0.00           C  
HETATM   29  O2  UNL     1      -2.201  -2.545   1.548  1.00  0.00           O  
HETATM   30  C26 UNL     1      -2.128  -4.649   0.422  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.694  -4.486   0.262  1.00  0.00           C  
HETATM   32  N2  UNL     1      -0.192  -3.325  -0.458  1.00  0.00           N  
HETATM   33  C28 UNL     1       1.199  -3.164  -0.603  1.00  0.00           C  
HETATM   34  O3  UNL     1       1.925  -4.092  -0.038  1.00  0.00           O  
HETATM   35  C29 UNL     1       1.950  -2.142  -1.280  1.00  0.00           C  
HETATM   36  O4  UNL     1       3.361  -2.405  -1.183  1.00  0.00           O  
HETATM   37  C30 UNL     1       1.813  -0.710  -0.905  1.00  0.00           C  
HETATM   38  C31 UNL     1       2.143  -0.416   0.524  1.00  0.00           C  
HETATM   39  C32 UNL     1       0.606   0.003  -1.389  1.00  0.00           C  
HETATM   40  C33 UNL     1       2.991  -0.025  -1.702  1.00  0.00           C  
HETATM   41  O5  UNL     1       2.962   1.335  -1.427  1.00  0.00           O  
HETATM   42  P1  UNL     1       4.206   2.151  -2.231  1.00  0.00           P  
HETATM   43  O6  UNL     1       5.534   1.860  -1.586  1.00  0.00           O  
HETATM   44  O7  UNL     1       3.955   3.820  -2.116  1.00  0.00           O  
HETATM   45  O8  UNL     1       4.179   1.730  -3.848  1.00  0.00           O  
HETATM   46  P2  UNL     1       5.676   1.258  -4.438  1.00  0.00           P  
HETATM   47  O9  UNL     1       6.001   2.172  -5.607  1.00  0.00           O  
HETATM   48  O10 UNL     1       6.874   1.493  -3.266  1.00  0.00           O  
HETATM   49  O11 UNL     1       5.648  -0.363  -4.942  1.00  0.00           O  
HETATM   50  C34 UNL     1       6.558  -1.131  -4.262  1.00  0.00           C  
HETATM   51  C35 UNL     1       6.527  -2.587  -4.718  1.00  0.00           C  
HETATM   52  O12 UNL     1       7.458  -3.245  -3.964  1.00  0.00           O  
HETATM   53  C36 UNL     1       6.906  -4.446  -3.580  1.00  0.00           C  
HETATM   54  N3  UNL     1       7.567  -4.895  -2.364  1.00  0.00           N  
HETATM   55  C37 UNL     1       8.873  -5.063  -2.127  1.00  0.00           C  
HETATM   56  N4  UNL     1       9.094  -5.492  -0.889  1.00  0.00           N  
HETATM   57  C38 UNL     1       7.928  -5.620  -0.276  1.00  0.00           C  
HETATM   58  C39 UNL     1       7.596  -6.028   1.000  1.00  0.00           C  
HETATM   59  N5  UNL     1       8.536  -6.420   1.984  1.00  0.00           N  
HETATM   60  N6  UNL     1       6.275  -6.062   1.360  1.00  0.00           N  
HETATM   61  C40 UNL     1       5.351  -5.697   0.460  1.00  0.00           C  
HETATM   62  N7  UNL     1       5.686  -5.308  -0.762  1.00  0.00           N  
HETATM   63  C41 UNL     1       6.950  -5.241  -1.207  1.00  0.00           C  
HETATM   64  C42 UNL     1       5.446  -4.067  -3.263  1.00  0.00           C  
HETATM   65  O13 UNL     1       4.601  -5.115  -3.155  1.00  0.00           O  
HETATM   66  C43 UNL     1       5.209  -3.175  -4.460  1.00  0.00           C  
HETATM   67  O14 UNL     1       4.586  -3.799  -5.498  1.00  0.00           O  
HETATM   68  P3  UNL     1       3.123  -3.331  -6.019  1.00  0.00           P  
HETATM   69  O15 UNL     1       2.754  -3.759  -7.418  1.00  0.00           O  
HETATM   70  O16 UNL     1       1.807  -3.777  -5.020  1.00  0.00           O  
HETATM   71  O17 UNL     1       3.080  -1.622  -6.047  1.00  0.00           O  
HETATM   72  H1  UNL     1      -6.176   1.219   0.692  1.00  0.00           H  
HETATM   73  H2  UNL     1      -5.423   2.725   0.184  1.00  0.00           H  
HETATM   74  H3  UNL     1      -4.427   1.352   0.758  1.00  0.00           H  
HETATM   75  H4  UNL     1      -5.831   0.105  -1.209  1.00  0.00           H  
HETATM   76  H5  UNL     1      -5.788   1.666  -2.004  1.00  0.00           H  
HETATM   77  H6  UNL     1      -3.548  -0.190  -1.002  1.00  0.00           H  
HETATM   78  H7  UNL     1      -4.016   0.034  -2.673  1.00  0.00           H  
HETATM   79  H8  UNL     1      -1.930   0.835  -2.415  1.00  0.00           H  
HETATM   80  H9  UNL     1      -2.978   2.125  -2.944  1.00  0.00           H  
HETATM   81  H10 UNL     1      -1.123   2.882  -1.585  1.00  0.00           H  
HETATM   82  H11 UNL     1      -1.470   1.751  -0.305  1.00  0.00           H  
HETATM   83  H12 UNL     1      -3.307   4.231  -1.070  1.00  0.00           H  
HETATM   84  H13 UNL     1      -3.518   4.510   1.172  1.00  0.00           H  
HETATM   85  H14 UNL     1      -1.833   1.850   1.466  1.00  0.00           H  
HETATM   86  H15 UNL     1      -3.094   2.352   2.558  1.00  0.00           H  
HETATM   87  H16 UNL     1      -0.769   2.443   3.472  1.00  0.00           H  
HETATM   88  H17 UNL     1       0.030   4.538   3.836  1.00  0.00           H  
HETATM   89  H18 UNL     1      -1.925   5.795   1.720  1.00  0.00           H  
HETATM   90  H19 UNL     1      -0.221   6.162   1.871  1.00  0.00           H  
HETATM   91  H20 UNL     1      -0.509   7.131   4.078  1.00  0.00           H  
HETATM   92  H21 UNL     1      -2.519   8.223   4.557  1.00  0.00           H  
HETATM   93  H22 UNL     1      -3.717   6.300   2.452  1.00  0.00           H  
HETATM   94  H23 UNL     1      -4.147   8.060   2.547  1.00  0.00           H  
HETATM   95  H24 UNL     1      -5.151   7.836   4.715  1.00  0.00           H  
HETATM   96  H25 UNL     1      -6.253   5.807   5.198  1.00  0.00           H  
HETATM   97  H26 UNL     1      -4.954   3.758   4.604  1.00  0.00           H  
HETATM   98  H27 UNL     1      -4.259   4.635   3.182  1.00  0.00           H  
HETATM   99  H28 UNL     1      -6.591   4.587   2.103  1.00  0.00           H  
HETATM  100  H29 UNL     1      -7.650   2.531   2.455  1.00  0.00           H  
HETATM  101  H30 UNL     1      -7.507   1.658   4.814  1.00  0.00           H  
HETATM  102  H31 UNL     1      -5.850   2.209   5.032  1.00  0.00           H  
HETATM  103  H32 UNL     1      -6.726   0.080   3.018  1.00  0.00           H  
HETATM  104  H33 UNL     1      -5.056   0.674   3.242  1.00  0.00           H  
HETATM  105  H34 UNL     1      -3.961  -3.785   4.124  1.00  0.00           H  
HETATM  106  H35 UNL     1      -3.268  -2.217   3.627  1.00  0.00           H  
HETATM  107  H36 UNL     1      -5.918  -3.455   2.747  1.00  0.00           H  
HETATM  108  H37 UNL     1      -5.239  -1.995   1.987  1.00  0.00           H  
HETATM  109  H38 UNL     1      -4.591  -4.694   1.341  1.00  0.00           H  
HETATM  110  H39 UNL     1      -2.678  -4.837  -0.530  1.00  0.00           H  
HETATM  111  H40 UNL     1      -2.325  -5.607   1.011  1.00  0.00           H  
HETATM  112  H41 UNL     1      -0.224  -4.428   1.301  1.00  0.00           H  
HETATM  113  H42 UNL     1      -0.224  -5.381  -0.225  1.00  0.00           H  
HETATM  114  H43 UNL     1      -0.904  -2.684  -0.831  1.00  0.00           H  
HETATM  115  H44 UNL     1       1.781  -2.187  -2.416  1.00  0.00           H  
HETATM  116  H45 UNL     1       3.470  -2.659  -0.222  1.00  0.00           H  
HETATM  117  H46 UNL     1       2.418   0.664   0.573  1.00  0.00           H  
HETATM  118  H47 UNL     1       3.006  -0.989   0.886  1.00  0.00           H  
HETATM  119  H48 UNL     1       1.251  -0.516   1.181  1.00  0.00           H  
HETATM  120  H49 UNL     1      -0.304  -0.463  -0.991  1.00  0.00           H  
HETATM  121  H50 UNL     1       0.681   1.084  -1.086  1.00  0.00           H  
HETATM  122  H51 UNL     1       0.549   0.059  -2.508  1.00  0.00           H  
HETATM  123  H52 UNL     1       3.936  -0.455  -1.352  1.00  0.00           H  
HETATM  124  H53 UNL     1       2.759  -0.178  -2.757  1.00  0.00           H  
HETATM  125  H54 UNL     1       3.834   4.244  -2.984  1.00  0.00           H  
HETATM  126  H55 UNL     1       7.215   0.640  -2.883  1.00  0.00           H  
HETATM  127  H56 UNL     1       7.596  -0.751  -4.321  1.00  0.00           H  
HETATM  128  H57 UNL     1       6.281  -1.147  -3.188  1.00  0.00           H  
HETATM  129  H58 UNL     1       6.881  -2.674  -5.773  1.00  0.00           H  
HETATM  130  H59 UNL     1       6.926  -5.242  -4.339  1.00  0.00           H  
HETATM  131  H60 UNL     1       9.663  -4.871  -2.859  1.00  0.00           H  
HETATM  132  H61 UNL     1       8.543  -6.050   2.946  1.00  0.00           H  
HETATM  133  H62 UNL     1       9.281  -7.133   1.744  1.00  0.00           H  
HETATM  134  H63 UNL     1       4.284  -5.714   0.729  1.00  0.00           H  
HETATM  135  H64 UNL     1       5.510  -3.522  -2.307  1.00  0.00           H  
HETATM  136  H65 UNL     1       4.988  -5.925  -3.566  1.00  0.00           H  
HETATM  137  H66 UNL     1       4.524  -2.375  -4.108  1.00  0.00           H  
HETATM  138  H67 UNL     1       1.056  -3.117  -5.156  1.00  0.00           H  
HETATM  139  H68 UNL     1       2.147  -1.316  -6.224  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   89   90
CONECT   12   13   13   91
CONECT   13   14   92
CONECT   14   15   93   94
CONECT   15   16   16   95
CONECT   16   17   96
CONECT   17   18   97   98
CONECT   18   19   19   99
CONECT   19   20  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  105  106
CONECT   26   27  107  108
CONECT   27   28  109
CONECT   28   29   29   30
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33  114
CONECT   33   34   34   35
CONECT   35   36   37  115
CONECT   36  116
CONECT   37   38   39   40
CONECT   38  117  118  119
CONECT   39  120  121  122
CONECT   40   41  123  124
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  125
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  126
CONECT   49   50
CONECT   50   51  127  128
CONECT   51   52   66  129
CONECT   52   53
CONECT   53   54   64  130
CONECT   54   55   63
CONECT   55   56   56  131
CONECT   56   57
CONECT   57   58   58   63
CONECT   58   59   60
CONECT   59  132  133
CONECT   60   61   61
CONECT   61   62  134
CONECT   62   63   63
CONECT   64   65   66  135
CONECT   65  136
CONECT   66   67  137
CONECT   67   68
CONECT   68   69   69   70   71
CONECT   70  138
CONECT   71  139
END
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SMILES for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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
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INCHI for HMDB0006513 (Docosa-4,7,10,13,16-pentaenoyl CoA)

InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-coenzyme AChEBI
Docosa-4,7,10,13,16-pentaenoyl coenzyme AChEBI
(4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoAHMDB
4,7,10,13,16-Docosapentaenoyl coenzyme AHMDB
Docosa-4,7,10,13,16-pentaenoyl-CoAHMDB
Docosa-4,7,10,13,16-pentaenoyl-coenzyme AHMDB
Osbondoyl-coenzyme AHMDB
CoA(22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Osbondoyl-CoAHMDB
Chemical FormulaC43H68N7O17P3S
Average Molecular Weight1080.03
Monoisotopic Molecular Weight1079.360525926
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number30960-17-9
SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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
InChI Identifier
InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1
InChI KeyQKBTYZDPVNTERQ-UWVCYPHHSA-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 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP3.84ALOGPS
logP1.46ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity269.84 m³·mol⁻¹ChemAxon
Polarizability105.43 ųChemAxon
Number of Rings3ChemAxon
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+H]+277.9230932474
DeepCCS[M-H]-276.14530932474
DeepCCS[M-2H]-311.77630932474
DeepCCS[M+Na]+286.20830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Negative-QTOFsplash10-07gi-9715250500-b1dcbab6c75c404f854e2017-09-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Negative-QTOFsplash10-001i-4902120100-eabbc8408d723ab9535f2017-09-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Negative-QTOFsplash10-057i-5900100000-b92e67d4926b9c931aa82017-09-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Positive-QTOFsplash10-000i-4902120200-73950ead7bd33dace3242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Positive-QTOFsplash10-000i-1903140000-2c527b6bdb2b2c79c74a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Positive-QTOFsplash10-000i-1900010000-b2b90175b03a0c545b1d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Negative-QTOFsplash10-004i-9000000000-925b6402de9fe7f74a102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Negative-QTOFsplash10-004i-9001201300-351ce645cfa9ddf851072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Negative-QTOFsplash10-004r-9001300300-5347ffb0028e566b51ca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 10V, Positive-QTOFsplash10-001i-9000000000-b3ff8ff905d8308eb25a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 20V, Positive-QTOFsplash10-000i-7700100209-1e19b4653f209a3be9ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosa-4,7,10,13,16-pentaenoyl CoA 40V, Positive-QTOFsplash10-00di-0000490000-d08f141676ac4df5e3ff2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
  • Peroxisome
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 IDFDB023952
KNApSAcK IDNot Available
Chemspider ID30785928
KEGG Compound IDC16173
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71448905
PDB IDNot Available
ChEBI ID76450
Food Biomarker OntologyNot Available
VMH IDDCSPTN1COA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Reactions
Docosa-4,7,10,13,16-pentaenoyl CoA + Acetyl-CoA → Coenzyme A + (6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoAdetails
Enzyme Details
2. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955