Hmdb loader

Showing metabocard for Hexaglutamyl folate (THF) (HMDB0060217)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:08:02 UTC
Update Date2021-09-14 15:07:06 UTC
HMDB IDHMDB0060217
Secondary Accession Numbers
  • HMDB60217
Metabolite Identification
Common NameHexaglutamyl folate (THF)
DescriptionHexaglutamyl folate (THF), also known as hexaglutamyl folic acid (THF), belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more. Hexaglutamyl folate (THF) is a very strong basic compound (based on its pKa).
Structure
Data?1563866030
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060217 (Hexaglutamyl folate (THF))


  Mrv0541 05091314072D          

 77 79  0  0  0  0            999 V2000
  -10.0322   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7947   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4447   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2072   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2563   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2237   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2697   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 77 31  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0060217 (Hexaglutamyl folate (THF))

HMDB0060217
     RDKit          3D
Hexaglutamyl folate  (THF)
131133  0  0  0  0  0  0  0  0999 V2000
    5.5358    5.1194    4.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    4.4221    3.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    3.5110    3.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.7608    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148    1.7960    2.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    2.9414    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.1805    0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    2.2893   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    1.3787   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.0878   -1.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.1751   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.2213   -2.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -0.0335   -2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.7020   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.9971   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.4206   -3.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.9541   -1.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.7891   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.9062   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.4996   -2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -3.2979   -3.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -4.4638   -2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0919   -4.2382   -1.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -5.1969   -3.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -5.4804   -4.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4186   -0.2784    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1726    1.0450    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.0655    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7943   -1.9465    6.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.3691    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6629   -2.6397    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -3.7547    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -3.6063    2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -5.1110    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -5.0270    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -6.4162    0.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3456   -6.2477   -0.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -6.9993    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -7.3598    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -7.1797    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    1.0015   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4178    2.0932   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    3.1691   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    2.0448   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    1.8795   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.5069   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    3.1502   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    3.6701   -2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    4.9785   -3.2442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3717    5.4140   -4.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    4.9110   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    4.7062   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    5.0772   -5.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    1.7978    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.9493    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.4391    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    2.5619    3.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    3.7912    3.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0628    3.4449    2.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    4.7111    4.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    5.0456    4.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    5.1930    4.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.0830   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.8301   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    3.2130   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060217 (Hexaglutamyl folate (THF))


  Mrv0541 05091314072D          

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M  END
> <DATABASE_ID>
HMDB0060217

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@@H](N)C(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)(C(=O)CC[C@@H](N)C(O)=O)C(CC(O)=O)(C(=O)CC[C@@H](N)C(O)=O)C(=O)CC[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44-/m1/s1

> <INCHI_KEY>
FWAQAOUHULVCBP-ZUFQSMHDSA-N

> <FORMULA>
C44H54N12O21

> <MOLECULAR_WEIGHT>
1086.9674

> <EXACT_MASS>
1086.35264685

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
102.82648835392285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,7R,11R)-2,11-diamino-6-[(4R)-4-amino-4-carboxybutanoyl]-7-{N-[(4R)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4R)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-6.289094063384983

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.7298373032390995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3890908464157077

> <JCHEM_PKA_STRONGEST_BASIC>
8.736059024169894

> <JCHEM_POLAR_SURFACE_AREA>
592.1400000000001

> <JCHEM_REFRACTIVITY>
263.4068000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,7R,11R)-2,11-diamino-6-[(4R)-4-amino-4-carboxybutanoyl]-7-{N-[(4R)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4R)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060217 (Hexaglutamyl folate (THF))

HMDB0060217
     RDKit          3D
Hexaglutamyl folate  (THF)
131133  0  0  0  0  0  0  0  0999 V2000
    5.5358    5.1194    4.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    4.4221    3.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    3.5110    3.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    2.7608    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148    1.7960    2.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    2.9414    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.1805    0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    2.2893   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    1.3787   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.0878   -1.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.1751   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.2213   -2.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -0.0335   -2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.7020   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.9971   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.4206   -3.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.9541   -1.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.7891   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.9062   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.4996   -2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -3.2979   -3.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -4.4638   -2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0919   -4.2382   -1.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -5.1969   -3.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -5.4804   -4.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9985   -5.5366   -2.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.2784    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3364   -0.1091    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    1.0450    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.0655    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.1211    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -2.1880    4.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8715   -1.8280    4.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -2.2295    5.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -2.5429    5.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -1.9465    6.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.3691    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -1.2709    1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.6397    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -3.7547    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -3.6063    2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -5.1110    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -5.0270    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -6.4162    0.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3456   -6.2477   -0.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -6.9993    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -7.3598    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -7.1797    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    1.0015   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.8740   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    2.0932   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    3.1691   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    2.0448   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    1.8795   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.5069   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    3.1502   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    3.6701   -2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    4.9785   -3.2442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3717    5.4140   -4.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    4.9110   -3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    4.7062   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    5.0772   -5.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    1.7978    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    2.9493    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.4391    2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    2.5619    3.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    3.7912    3.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0628    3.4449    2.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    4.7111    4.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    5.0456    4.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311    5.1930    4.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.0830   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.8301   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    3.2130   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342    4.0017    0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    3.8798    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    4.6035    2.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    5.8290    4.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    0.9018    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    1.2859   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.8534   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -0.7165   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    0.7497   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.2952   -3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.7713   -3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -3.2106   -3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -3.7013   -4.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.6448   -3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -5.2109   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111   -3.9635   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -5.1112   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -6.1322   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -2.1282    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -0.8255    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -0.1697    3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -1.4884    3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -3.1799    3.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -2.1095    5.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.7871    4.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -1.4264    7.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -5.3877    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -5.8879    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -4.6487   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -4.2978    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -7.0890   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -5.6785   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -5.9447   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -7.3226    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.5999   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    0.1657    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    1.6484   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    3.9921   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    3.0610   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    3.7906   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    2.9410   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    5.7819   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    6.4374   -4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    5.1730   -5.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    5.9257   -5.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    1.1806    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    0.5963    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.2378    4.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    2.9155    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    4.3034    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    4.3000    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    3.0189    3.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    4.9882    4.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.6414    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -1.1611    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    3.3006   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616    5.3024    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 17 27  1  0
 27 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 27 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 27 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 60 62  1  0
 49 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  2  0
 69 71  1  0
 14 72  1  0
 72 73  2  0
  8 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77  2  1  0
 76  6  1  0
 73 11  1  0
  1 78  1  0
  5 79  1  0
  9 80  1  0
  9 81  1  0
 10 82  1  0
 12 83  1  0
 13 84  1  0
 20 85  1  0
 20 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  1
 23 90  1  0
 23 91  1  0
 26 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  6
 33 98  1  0
 33 99  1  0
 36100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  6
 45106  1  0
 45107  1  0
 48108  1  0
 50109  1  0
 50110  1  0
 53111  1  0
 56112  1  0
 56113  1  0
 57114  1  0
 57115  1  0
 58116  1  1
 59117  1  0
 59118  1  0
 62119  1  0
 65120  1  0
 65121  1  0
 66122  1  0
 66123  1  0
 67124  1  6
 68125  1  0
 68126  1  0
 71127  1  0
 72128  1  0
 73129  1  0
 74130  1  0
 77131  1  0
M  END
Download

PDB for HMDB0060217 (Hexaglutamyl folate (THF))

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0     -18.727 -10.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.417 -11.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.497 -11.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.187 -13.241   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.567  -2.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.678  -6.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.084  -3.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.037  -6.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.748  -7.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  -3.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.210  -6.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.751  -4.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.497  -6.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.082  -6.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.981  -4.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.727 -15.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.037 -17.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.187 -10.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.727 -13.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.497 -17.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.027  -2.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.052  -4.756   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.084  -1.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.807  -5.239   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.415  -6.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.877  -3.905   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.115  -5.078   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.751  -5.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.727  -7.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.981  -2.929   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.416  -7.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.497 -19.909   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.037 -19.909   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.727 -21.243   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.417  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.257  -1.238   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.521  -4.595   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.751  -1.183   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -23.347  -5.239   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.081  -7.343   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.083  -7.343   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -21.037 -22.577   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.647  -5.239   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.417  -6.573   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -10.257  -3.905   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -11.957  -3.510   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -20.418  -1.183   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -21.037  -3.905   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -8.415  -5.033   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -21.807 -23.911   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -19.497 -14.575   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -21.807 -18.576   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -18.727 -18.576   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -21.807 -21.243   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -19.497 -22.577   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -17.187  -7.906   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0     -15.647  -2.572   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.782  -4.308   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -19.282  -5.642   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -19.497  -9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -15.950  -1.785   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -18.314  -2.159   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -12.416  -8.883   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -17.187 -21.243   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.877  -9.240   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -11.027   0.096   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -8.717  -1.238   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.981  -4.595   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.894  -3.188   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -17.751   0.357   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -16.219  -1.022   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -24.117  -6.573   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -24.117  -3.905   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.747  -6.573   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -7.081  -8.883   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -14.178  -8.589   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -13.749  -6.573   0.000  0.00  0.00           O+0
CONECT    1    3   18                                                       
CONECT    2    4   18                                                       
CONECT    3    1   19                                                       
CONECT    4    2   19                                                       
CONECT    5   10   21                                                       
CONECT    6   11   22                                                       
CONECT    7   12   23                                                       
CONECT    8   13   24                                                       
CONECT    9   14   25                                                       
CONECT   10    5   26                                                       
CONECT   11    6   27                                                       
CONECT   12    7   28                                                       
CONECT   13    8   29                                                       
CONECT   14    9   31                                                       
CONECT   15   30   43                                                       
CONECT   16   20   51                                                       
CONECT   17   20   52                                                       
CONECT   18    1    2   35                                                  
CONECT   19    3    4   51                                                  
CONECT   20   16   17   53                                                  
CONECT   21    5   36   45                                                  
CONECT   22    6   37   46                                                  
CONECT   23    7   38   47                                                  
CONECT   24    8   39   48                                                  
CONECT   25    9   40   49                                                  
CONECT   26   10   43   57                                                  
CONECT   27   11   43   58                                                  
CONECT   28   12   44   59                                                  
CONECT   29   13   56   60                                                  
CONECT   30   15   61   62                                                  
CONECT   31   14   63   77                                                  
CONECT   32   33   34   53                                                  
CONECT   33   32   52   54                                                  
CONECT   34   32   55   64                                                  
CONECT   35   18   56   65                                                  
CONECT   36   21   66   67                                                  
CONECT   37   22   68   69                                                  
CONECT   38   23   70   71                                                  
CONECT   39   24   72   73                                                  
CONECT   40   25   74   75                                                  
CONECT   41   44   76   77                                                  
CONECT   42   50   54   55                                                  
CONECT   43   15   26   27   44                                             
CONECT   44   28   41   43   56                                             
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   42                                                            
CONECT   51   16   19                                                       
CONECT   52   17   33                                                       
CONECT   53   20   32                                                       
CONECT   54   33   42                                                       
CONECT   55   34   42                                                       
CONECT   56   29   35   44                                                  
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   31   41                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END
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3D PDB for HMDB0060217 (Hexaglutamyl folate (THF))

COMPND    HMDB0060217
HETATM    1  N1  UNL     1       5.536   5.119   4.612  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.746   4.422   3.543  1.00  0.00           C  
HETATM    3  N2  UNL     1       6.740   3.511   3.616  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.011   2.761   2.557  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.015   1.796   2.534  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.253   2.941   1.398  1.00  0.00           C  
HETATM    7  N3  UNL     1       6.527   2.180   0.339  1.00  0.00           N  
HETATM    8  C4  UNL     1       5.835   2.289  -0.824  1.00  0.00           C  
HETATM    9  C5  UNL     1       6.195   1.379  -1.981  1.00  0.00           C  
HETATM   10  N4  UNL     1       5.602   0.088  -1.769  1.00  0.00           N  
HETATM   11  C6  UNL     1       4.205  -0.175  -1.837  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.422   0.221  -2.872  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.081  -0.033  -2.853  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.426  -0.702  -1.797  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.031  -0.997  -1.959  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.144  -1.421  -3.183  1.00  0.00           O  
HETATM   17  N5  UNL     1      -1.120  -0.954  -1.188  1.00  0.00           N  
HETATM   18  C11 UNL     1      -2.227  -1.789  -1.733  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.299  -1.906  -1.092  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.162  -2.500  -3.000  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.350  -3.298  -3.389  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.735  -4.464  -2.555  1.00  0.00           C  
HETATM   23  N6  UNL     1      -4.092  -4.238  -1.196  1.00  0.00           N  
HETATM   24  C15 UNL     1      -4.900  -5.197  -3.177  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.823  -5.480  -4.385  1.00  0.00           O  
HETATM   26  O5  UNL     1      -5.999  -5.537  -2.440  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.419  -0.278   0.059  1.00  0.00           C  
HETATM   28  C17 UNL     1      -0.336  -0.109   1.052  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.173   1.045   1.106  1.00  0.00           O  
HETATM   30  C18 UNL     1       0.235  -1.065   1.990  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.327  -1.121   3.369  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.469  -2.188   4.147  1.00  0.00           C  
HETATM   33  N7  UNL     1       1.871  -1.828   4.191  1.00  0.00           N  
HETATM   34  C21 UNL     1      -0.023  -2.229   5.557  1.00  0.00           C  
HETATM   35  O7  UNL     1      -1.251  -2.543   5.704  1.00  0.00           O  
HETATM   36  O8  UNL     1       0.794  -1.947   6.648  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.216  -1.369   0.793  1.00  0.00           C  
HETATM   38  O9  UNL     1      -3.225  -1.271   1.436  1.00  0.00           O  
HETATM   39  O10 UNL     1      -1.663  -2.640   0.692  1.00  0.00           O  
HETATM   40  C23 UNL     1      -2.208  -3.755   1.315  1.00  0.00           C  
HETATM   41  O11 UNL     1      -3.251  -3.606   2.005  1.00  0.00           O  
HETATM   42  C24 UNL     1      -1.600  -5.111   1.192  1.00  0.00           C  
HETATM   43  C25 UNL     1      -0.397  -5.027   0.287  1.00  0.00           C  
HETATM   44  C26 UNL     1       0.203  -6.416   0.149  1.00  0.00           C  
HETATM   45  N8  UNL     1       1.346  -6.248  -0.731  1.00  0.00           N  
HETATM   46  C27 UNL     1       0.665  -6.999   1.412  1.00  0.00           C  
HETATM   47  O12 UNL     1      -0.069  -7.360   2.360  1.00  0.00           O  
HETATM   48  O13 UNL     1       2.059  -7.180   1.596  1.00  0.00           O  
HETATM   49  C28 UNL     1      -2.206   1.001  -0.019  1.00  0.00           C  
HETATM   50  C29 UNL     1      -3.593   0.874  -0.587  1.00  0.00           C  
HETATM   51  C30 UNL     1      -4.418   2.093  -0.583  1.00  0.00           C  
HETATM   52  O14 UNL     1      -4.268   3.169  -0.010  1.00  0.00           O  
HETATM   53  O15 UNL     1      -5.598   2.045  -1.369  1.00  0.00           O  
HETATM   54  C31 UNL     1      -1.456   1.880  -1.012  1.00  0.00           C  
HETATM   55  O16 UNL     1      -0.383   1.507  -1.361  1.00  0.00           O  
HETATM   56  C32 UNL     1      -1.914   3.150  -1.592  1.00  0.00           C  
HETATM   57  C33 UNL     1      -0.927   3.670  -2.640  1.00  0.00           C  
HETATM   58  C34 UNL     1      -1.382   4.979  -3.244  1.00  0.00           C  
HETATM   59  N9  UNL     1      -0.372   5.414  -4.238  1.00  0.00           N  
HETATM   60  C35 UNL     1      -2.664   4.911  -3.959  1.00  0.00           C  
HETATM   61  O17 UNL     1      -3.755   4.706  -3.383  1.00  0.00           O  
HETATM   62  O18 UNL     1      -2.696   5.077  -5.332  1.00  0.00           O  
HETATM   63  C36 UNL     1      -2.291   1.798   1.233  1.00  0.00           C  
HETATM   64  O19 UNL     1      -1.790   2.949   1.237  1.00  0.00           O  
HETATM   65  C37 UNL     1      -2.892   1.439   2.518  1.00  0.00           C  
HETATM   66  C38 UNL     1      -2.854   2.562   3.524  1.00  0.00           C  
HETATM   67  C39 UNL     1      -3.636   3.791   3.164  1.00  0.00           C  
HETATM   68  N10 UNL     1      -5.063   3.445   2.990  1.00  0.00           N  
HETATM   69  C40 UNL     1      -3.550   4.711   4.337  1.00  0.00           C  
HETATM   70  O20 UNL     1      -4.579   5.046   4.966  1.00  0.00           O  
HETATM   71  O21 UNL     1      -2.331   5.193   4.730  1.00  0.00           O  
HETATM   72  C41 UNL     1       2.252  -1.083  -0.783  1.00  0.00           C  
HETATM   73  C42 UNL     1       3.613  -0.830  -0.791  1.00  0.00           C  
HETATM   74  C43 UNL     1       4.831   3.213  -0.892  1.00  0.00           C  
HETATM   75  N11 UNL     1       4.534   4.002   0.182  1.00  0.00           N  
HETATM   76  C44 UNL     1       5.230   3.880   1.327  1.00  0.00           C  
HETATM   77  N12 UNL     1       5.011   4.603   2.433  1.00  0.00           N  
HETATM   78  H1  UNL     1       4.782   5.829   4.595  1.00  0.00           H  
HETATM   79  H2  UNL     1       7.920   0.902   2.077  1.00  0.00           H  
HETATM   80  H3  UNL     1       7.297   1.286  -1.928  1.00  0.00           H  
HETATM   81  H4  UNL     1       5.950   1.853  -2.943  1.00  0.00           H  
HETATM   82  H5  UNL     1       6.240  -0.717  -1.548  1.00  0.00           H  
HETATM   83  H6  UNL     1       3.844   0.750  -3.736  1.00  0.00           H  
HETATM   84  H7  UNL     1       1.472   0.295  -3.703  1.00  0.00           H  
HETATM   85  H8  UNL     1      -2.044  -1.771  -3.883  1.00  0.00           H  
HETATM   86  H9  UNL     1      -1.298  -3.211  -3.092  1.00  0.00           H  
HETATM   87  H10 UNL     1      -3.180  -3.701  -4.429  1.00  0.00           H  
HETATM   88  H11 UNL     1      -4.264  -2.645  -3.485  1.00  0.00           H  
HETATM   89  H12 UNL     1      -2.874  -5.211  -2.541  1.00  0.00           H  
HETATM   90  H13 UNL     1      -5.111  -3.964  -1.094  1.00  0.00           H  
HETATM   91  H14 UNL     1      -3.949  -5.111  -0.642  1.00  0.00           H  
HETATM   92  H15 UNL     1      -5.891  -6.132  -1.622  1.00  0.00           H  
HETATM   93  H16 UNL     1       0.278  -2.128   1.635  1.00  0.00           H  
HETATM   94  H17 UNL     1       1.327  -0.826   2.140  1.00  0.00           H  
HETATM   95  H18 UNL     1      -0.201  -0.170   3.878  1.00  0.00           H  
HETATM   96  H19 UNL     1      -1.371  -1.488   3.428  1.00  0.00           H  
HETATM   97  H20 UNL     1       0.374  -3.180   3.691  1.00  0.00           H  
HETATM   98  H21 UNL     1       2.244  -2.109   5.112  1.00  0.00           H  
HETATM   99  H22 UNL     1       1.951  -0.787   4.122  1.00  0.00           H  
HETATM  100  H23 UNL     1       0.343  -1.426   7.395  1.00  0.00           H  
HETATM  101  H24 UNL     1      -1.227  -5.388   2.202  1.00  0.00           H  
HETATM  102  H25 UNL     1      -2.293  -5.888   0.885  1.00  0.00           H  
HETATM  103  H26 UNL     1      -0.757  -4.649  -0.689  1.00  0.00           H  
HETATM  104  H27 UNL     1       0.350  -4.298   0.650  1.00  0.00           H  
HETATM  105  H28 UNL     1      -0.496  -7.089  -0.393  1.00  0.00           H  
HETATM  106  H29 UNL     1       2.099  -5.679  -0.285  1.00  0.00           H  
HETATM  107  H30 UNL     1       1.101  -5.945  -1.681  1.00  0.00           H  
HETATM  108  H31 UNL     1       2.662  -7.323   0.795  1.00  0.00           H  
HETATM  109  H32 UNL     1      -3.563   0.600  -1.679  1.00  0.00           H  
HETATM  110  H33 UNL     1      -4.186   0.166   0.036  1.00  0.00           H  
HETATM  111  H34 UNL     1      -6.446   1.648  -0.994  1.00  0.00           H  
HETATM  112  H35 UNL     1      -2.017   3.992  -0.889  1.00  0.00           H  
HETATM  113  H36 UNL     1      -2.845   3.061  -2.173  1.00  0.00           H  
HETATM  114  H37 UNL     1       0.080   3.791  -2.269  1.00  0.00           H  
HETATM  115  H38 UNL     1      -0.877   2.941  -3.490  1.00  0.00           H  
HETATM  116  H39 UNL     1      -1.381   5.782  -2.473  1.00  0.00           H  
HETATM  117  H40 UNL     1      -0.195   6.437  -4.173  1.00  0.00           H  
HETATM  118  H41 UNL     1      -0.717   5.173  -5.213  1.00  0.00           H  
HETATM  119  H42 UNL     1      -3.043   5.926  -5.775  1.00  0.00           H  
HETATM  120  H43 UNL     1      -3.983   1.181   2.422  1.00  0.00           H  
HETATM  121  H44 UNL     1      -2.423   0.596   3.054  1.00  0.00           H  
HETATM  122  H45 UNL     1      -3.215   2.238   4.524  1.00  0.00           H  
HETATM  123  H46 UNL     1      -1.788   2.916   3.682  1.00  0.00           H  
HETATM  124  H47 UNL     1      -3.323   4.303   2.245  1.00  0.00           H  
HETATM  125  H48 UNL     1      -5.610   4.300   2.798  1.00  0.00           H  
HETATM  126  H49 UNL     1      -5.433   3.019   3.873  1.00  0.00           H  
HETATM  127  H50 UNL     1      -1.499   4.988   4.202  1.00  0.00           H  
HETATM  128  H51 UNL     1       1.837  -1.641   0.009  1.00  0.00           H  
HETATM  129  H52 UNL     1       4.217  -1.161   0.058  1.00  0.00           H  
HETATM  130  H53 UNL     1       4.278   3.301  -1.822  1.00  0.00           H  
HETATM  131  H54 UNL     1       4.262   5.302   2.406  1.00  0.00           H  
CONECT    1    2    2   78
CONECT    2    3   77
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   79
CONECT    6    7    7   76
CONECT    7    8
CONECT    8    9   74   74
CONECT    9   10   80   81
CONECT   10   11   82
CONECT   11   12   12   73
CONECT   12   13   83
CONECT   13   14   14   84
CONECT   14   15   72
CONECT   15   16   16   17
CONECT   17   18   27
CONECT   18   19   19   20
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   24   89
CONECT   23   90   91
CONECT   24   25   25   26
CONECT   26   92
CONECT   27   28   37   49
CONECT   28   29   29   30
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34   97
CONECT   33   98   99
CONECT   34   35   35   36
CONECT   36  100
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43  101  102
CONECT   43   44  103  104
CONECT   44   45   46  105
CONECT   45  106  107
CONECT   46   47   47   48
CONECT   48  108
CONECT   49   50   54   63
CONECT   50   51  109  110
CONECT   51   52   52   53
CONECT   53  111
CONECT   54   55   55   56
CONECT   56   57  112  113
CONECT   57   58  114  115
CONECT   58   59   60  116
CONECT   59  117  118
CONECT   60   61   61   62
CONECT   62  119
CONECT   63   64   64   65
CONECT   65   66  120  121
CONECT   66   67  122  123
CONECT   67   68   69  124
CONECT   68  125  126
CONECT   69   70   70   71
CONECT   71  127
CONECT   72   73   73  128
CONECT   73  129
CONECT   74   75  130
CONECT   75   76   76
CONECT   76   77
CONECT   77  131
END
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SMILES for HMDB0060217 (Hexaglutamyl folate (THF))

N[C@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@@H](N)C(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)(C(=O)CC[C@@H](N)C(O)=O)C(CC(O)=O)(C(=O)CC[C@@H](N)C(O)=O)C(=O)CC[C@@H](N)C(O)=O)C(O)=O
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INCHI for HMDB0060217 (Hexaglutamyl folate (THF))

InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hexaglutamyl folic acid (THF)Generator
Chemical FormulaC44H54N12O21
Average Molecular Weight1086.9674
Monoisotopic Molecular Weight1086.35264685
IUPAC Name(2R,7R,11R)-2,11-diamino-6-[(4R)-4-amino-4-carboxybutanoyl]-7-{N-[(4R)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4R)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
Traditional Name(2R,7R,11R)-2,11-diamino-6-[(4R)-4-amino-4-carboxybutanoyl]-7-{N-[(4R)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4R)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
CAS Registry NumberNot Available
SMILES
N[C@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@@H](N)C(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)(C(=O)CC[C@@H](N)C(O)=O)C(CC(O)=O)(C(=O)CC[C@@H](N)C(O)=O)C(=O)CC[C@@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44-/m1/s1
InChI KeyFWAQAOUHULVCBP-ZUFQSMHDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated 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 3-oxoacyl 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
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Ketone
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thiocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Alcohol
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • 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
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP-2.4ALOGPS
logP-6.3ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)8.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area592.14 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity263.41 m³·mol⁻¹ChemAxon
Polarizability102.83 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]+302.96530932474
DeepCCS[M-H]-301.24130932474
DeepCCS[M-2H]-335.27330932474
DeepCCS[M+Na]+309.24230932474
AllCCS[M+H]+302.632859911
AllCCS[M+H-H2O]+303.432859911
AllCCS[M+NH4]+301.732859911
AllCCS[M+Na]+301.532859911
AllCCS[M-H]-336.932859911
AllCCS[M+Na-2H]-342.432859911
AllCCS[M+HCOO]-348.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 10V, Positive-QTOFsplash10-0g4m-9100000003-200205f01faf8d20a4f02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 20V, Positive-QTOFsplash10-000t-5200000009-4d6dca6b425f7ac834322017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 40V, Positive-QTOFsplash10-01ta-8830000019-0f7ef0d5c45cefbf09ef2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 10V, Negative-QTOFsplash10-00or-9600000013-b1f465f8f81341904c932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 20V, Negative-QTOFsplash10-0173-8200000039-1e566a60f974cd94bfae2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 40V, Negative-QTOFsplash10-004j-6600001549-cf586fb902c2bf85f9d92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 10V, Positive-QTOFsplash10-00ri-9000000000-3f299a545264d16977102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 20V, Positive-QTOFsplash10-03mj-8000000009-738cce02c8819225ed8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 40V, Positive-QTOFsplash10-002b-4413000009-51a5c69390f7a728cdb42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 10V, Negative-QTOFsplash10-000i-3000000009-1a270dec661aab9711b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 20V, Negative-QTOFsplash10-044l-9200100007-a62fd02f8f59e30e3c1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate (THF) 40V, Negative-QTOFsplash10-0006-5190201012-5bdfc139ff2194690efa2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769891
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]