Hmdb loader

Showing metabocard for Hexaglutamyl folate (HMDB0006563)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 16:12:27 UTC
Update Date2021-09-14 15:30:24 UTC
HMDB IDHMDB0006563
Secondary Accession Numbers
  • HMDB06563
Metabolite Identification
Common NameHexaglutamyl folate
DescriptionHexaglutamyl folate is a naturally occurring form of folic acid. The bioavailability of dietary folate may be hampered by the need of the glutamate moieties to be deconjugated before absorption. Folate deficiency in humans leads to anemia, neural tube defects and, possibly, chronic diseases such as cardiovascular disease, colon cancer, and neurocognitive dysfunction. Folate status is ascertained not only by the intake of folate but also by its bioavailability. Bioavailability is defined as the proportion of ingested folate that is absorbed and available for metabolic processes and storage. In humans, the bioavailability of folate from the diet is assumed to be {approx}50%, whereas the bioavailability of synthetic folic acid used in supplements and as a food fortificant is estimated to range from 76% to 97%. (PMID: 17093166 ). Patients with pernicious anemia in relapse and postgastrectomy macrocytic anemia cannot readily utilize for hematopoiesis a naturally occurring conjugate of pteroylglutamic acid although they respond promptly to administration of the free vitamin. This effect varies in different patients. Inability to utilize the conjugated vitamin appears to depend at least in part upon a conjugase-inhibiting substance present in natural sources of conjugate. (PMID: 1082804 ).
Structure
Data?1582752391
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006563 (Hexaglutamyl folate)


  Mrv0541 02231220432D          

 77 79  0  0  1  0            999 V2000
   14.1257   -6.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7399   -5.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3057   -5.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5455   -8.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -6.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9075   -7.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2415   -9.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   -6.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0877   -6.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6092   -4.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3924   -3.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0136   -2.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7243  -10.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -4.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7789   -3.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2079   -9.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4936  -11.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7284  -11.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3575   -2.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6044   -7.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0006563 (Hexaglutamyl folate)

HMDB0006563
     RDKit          3D
Hexaglutamyl folate
131133  0  0  0  0  0  0  0  0999 V2000
    7.8616    7.2536    4.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    7.4770    3.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    8.1284    2.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    8.3675    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    8.9767    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    7.9248    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    8.1598    1.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    7.7348    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    7.9655    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    7.1695    0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    5.7617    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    4.9739   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    3.6079   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.9261    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.4982    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.0814    1.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    0.6146   -0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.2233   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.4757   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    0.7259   -2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.8239   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    2.4194   -3.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7163    1.3570   -2.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    3.3211   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    3.1000   -4.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7317   -4.6210    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6583   -6.7964    2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2214   -7.0258    3.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -7.3208    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -7.2480    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9281   -1.0313   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4904   -1.7425    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -3.9946    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.6672    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.2630    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -1.2912    2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.7080    3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.3553    4.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256   -2.7745    4.8244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -0.9819    5.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.8237    5.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.3609    5.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.4654   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.4702   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.7589   -2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.0261   -3.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.3848   -4.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4467   -1.8327   -4.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    0.2235   -5.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.4881   -5.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    1.5802   -5.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    3.7277    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    5.0773    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006563 (Hexaglutamyl folate)


  Mrv0541 02231220432D          

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M  END
> <DATABASE_ID>
HMDB0006563

> <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=CN=C3NC(N)=NC(=O)C3=N2)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+/m0/s1

> <INCHI_KEY>
FWAQAOUHULVCBP-HCVVFSGQSA-N

> <FORMULA>
C44H54N12O21

> <MOLECULAR_WEIGHT>
1086.9674

> <EXACT_MASS>
1086.35264685

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
102.78463436922436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-8.78251073794693

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.6869285890611083

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.100699976350508

> <JCHEM_PKA_STRONGEST_BASIC>
9.014669270159272

> <JCHEM_POLAR_SURFACE_AREA>
591.1499999999999

> <JCHEM_REFRACTIVITY>
252.39229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006563 (Hexaglutamyl folate)

HMDB0006563
     RDKit          3D
Hexaglutamyl folate
131133  0  0  0  0  0  0  0  0999 V2000
    7.8616    7.2536    4.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    7.4770    3.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    8.1284    2.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    8.3675    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    8.9767    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    7.9248    2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    8.1598    1.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    7.7348    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    7.9655    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    7.1695    0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    5.7617    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    4.9739   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    3.6079   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.9261    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.4982    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.0814    1.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    0.6146   -0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.2233   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.4757   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    0.7259   -2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.8239   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    2.4194   -3.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7163    1.3570   -2.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    3.3211   -4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    3.1000   -4.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    4.3851   -4.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.8216   -0.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -1.6856   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -2.0121   -2.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -2.2619   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -1.8886   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085   -2.6548   -1.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0473   -2.2291   -0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -4.1144   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -4.7761   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -4.8669   -1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -1.3348    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.6340    1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -2.6761    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -3.1880    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -2.3743    3.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -4.6210    2.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -5.3039    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -6.7964    2.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2214   -7.0258    3.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -7.3208    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -7.2480    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -7.9086    1.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.0313   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.5550   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -2.7347    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.7425    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -3.9946    0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.6672    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.2630    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -1.2912    2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.7080    3.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.3553    4.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256   -2.7745    4.8244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -0.9819    5.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.8237    5.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.3609    5.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.4654   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.4702   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.7589   -2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.0261   -3.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.3848   -4.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4467   -1.8327   -4.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    0.2235   -5.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -0.4881   -5.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    1.5802   -5.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    3.7277    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    5.0773    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    7.0745    3.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    6.8283    4.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    7.2576    3.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    7.0598    4.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    6.3161    4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5695    8.0193    4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    7.7316    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    9.0459    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    7.6585   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    5.4760   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    3.0306   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.1527   -3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.0745   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    1.2496   -4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    2.5306   -4.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.0329   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    1.8149   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    0.8094   -3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    4.3824   -5.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -3.4073   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -2.2572   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -2.2040    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -0.8404   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -2.3636   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8634   -2.7276   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245   -1.2125   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -4.6858   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -5.1121    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -4.8230    3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -5.2058    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -4.8843    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -7.2499    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -8.0413    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -6.4102    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -7.3421    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -3.0385   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -3.0406    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -4.2124    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.2741    2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -2.3909    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.9336    3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.3596    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.8536    5.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -3.0819    5.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -3.1754    4.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    0.6944    6.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.2982   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -1.8191   -2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    1.0547   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -0.3893   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -0.1673   -5.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -2.1126   -4.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.2662   -5.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    2.0616   -4.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    3.2694    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    5.7067    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    6.6916    4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    6.5490    5.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 24 26  1  0
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 27 28  1  6
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 28 30  1  0
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 32 33  1  0
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 27 37  1  0
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  8 74  2  0
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  1 78  1  0
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 32 97  1  6
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 42101  1  0
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 71127  1  0
 72128  1  0
 73129  1  0
 74130  1  0
 77131  1  0
M  END
Download

PDB for HMDB0006563 (Hexaglutamyl folate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      26.368 -11.690   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.248 -10.451   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.571 -10.618   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.885 -15.134   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.933 -11.413   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.427 -14.845   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.451 -16.842   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.393 -12.107   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.764 -12.894   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.271  -9.180   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.332  -7.371   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.892  -4.765   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      33.085 -20.461   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.842  -8.273   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.587  -6.107   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.988 -17.951   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.188 -22.176   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.493 -20.833   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.826  -5.107   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.201  -5.580   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.829 -14.385   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      27.262 -14.317   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      35.800 -11.172   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      31.442  -7.426   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      30.187 -19.419   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      23.638 -19.515   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      20.602 -16.653   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      21.747  -8.611   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      16.539 -15.872   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      16.539 -19.058   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      13.829 -19.005   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      12.495 -16.695   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      11.162 -19.005   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      29.923 -12.767   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.592 -13.542   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.917 -13.943   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.254 -11.991   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.148 -11.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.367 -14.873   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.817 -12.211   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.769 -11.718   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.913 -10.099   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.641 -16.388   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.267 -15.857   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.290 -10.269   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.138  -8.769   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.925 -13.552   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.433 -13.669   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.090 -16.909   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.937 -16.632   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.806  -9.996   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.902  -7.432   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.363 -18.425   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.594 -14.327   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.943 -18.172   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.178 -19.509   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.095 -10.174   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.327  -8.547   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.127  -6.101   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.600 -15.867   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.258 -13.562   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.812 -18.946   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.646  -9.653   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.372  -8.138   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.269 -16.642   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.927 -14.338   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.953 -20.839   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      21.933 -15.878   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.923  -7.617   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.650  -6.101   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.265 -15.888   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.935 -16.663   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.935 -18.267   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.163 -16.695   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.163 -18.235   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.829 -15.925   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.495 -18.235   0.000  0.00  0.00           C+0
CONECT    1   40   57                                                       
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   48                                                            
CONECT    7   44                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   57                                                            
CONECT   11   58                                                            
CONECT   12   59                                                            
CONECT   13   62                                                            
CONECT   14   58                                                            
CONECT   15   59                                                            
CONECT   16   62                                                            
CONECT   17   67                                                            
CONECT   18   67                                                            
CONECT   19   70                                                            
CONECT   20   70                                                            
CONECT   21   76                                                            
CONECT   22   35   44   47                                                  
CONECT   23   51                                                            
CONECT   24   52                                                            
CONECT   25   53                                                            
CONECT   26   56                                                            
CONECT   27   68   71                                                       
CONECT   28   69                                                            
CONECT   29   72   74                                                       
CONECT   30   73   75                                                       
CONECT   31   75   77                                                       
CONECT   32   76   77                                                       
CONECT   33   77                                                            
CONECT   34   35   36   37   38                                             
CONECT   35   22   34   39   40                                             
CONECT   36   34   48                                                       
CONECT   37    2   34   41                                                  
CONECT   38    3   34   42                                                  
CONECT   39    4   35   43                                                  
CONECT   40    1    5   35                                                  
CONECT   41   37   45                                                       
CONECT   42   38   46                                                       
CONECT   43   39   49                                                       
CONECT   44    7   22   50                                                  
CONECT   45   41   51                                                       
CONECT   46   42   52                                                       
CONECT   47    8   22   54                                                  
CONECT   48    6    9   36                                                  
CONECT   49   43   53                                                       
CONECT   50   44   55                                                       
CONECT   51   23   45   58                                                  
CONECT   52   24   46   59                                                  
CONECT   53   25   49   62                                                  
CONECT   54   47   60   61                                                  
CONECT   55   50   56                                                       
CONECT   56   26   55   67                                                  
CONECT   57    1   10   63                                                  
CONECT   58   11   14   51                                                  
CONECT   59   12   15   52                                                  
CONECT   60   54   65                                                       
CONECT   61   54   66                                                       
CONECT   62   13   16   53                                                  
CONECT   63   57   64                                                       
CONECT   64   63   69                                                       
CONECT   65   60   68                                                       
CONECT   66   61   68                                                       
CONECT   67   17   18   56                                                  
CONECT   68   27   65   66                                                  
CONECT   69   28   64   70                                                  
CONECT   70   19   20   69                                                  
CONECT   71   27   72                                                       
CONECT   72   29   71   73                                                  
CONECT   73   30   72                                                       
CONECT   74   29   75   76                                                  
CONECT   75   30   31   74                                                  
CONECT   76   21   32   74                                                  
CONECT   77   31   32   33                                                  
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END
Download

3D PDB for HMDB0006563 (Hexaglutamyl folate)

COMPND    HMDB0006563
HETATM    1  N1  UNL     1       7.862   7.254   4.497  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.603   7.477   3.842  1.00  0.00           C  
HETATM    3  N2  UNL     1       6.544   8.128   2.660  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.417   8.367   2.003  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.333   8.977   0.892  1.00  0.00           O  
HETATM    6  C3  UNL     1       4.210   7.925   2.553  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.060   8.160   1.899  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.897   7.735   2.429  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.589   7.965   1.773  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.418   7.169   0.585  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.254   5.762   0.601  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.515   4.974  -0.496  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.332   3.608  -0.501  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.130   2.926   0.589  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.433   1.498   0.660  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.325   1.081   1.829  1.00  0.00           O  
HETATM   17  N5  UNL     1      -0.790   0.615  -0.364  1.00  0.00           N  
HETATM   18  C11 UNL     1      -1.444   1.223  -1.477  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.711   2.476  -1.352  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.883   0.726  -2.758  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.507   1.824  -3.658  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.735   2.419  -3.087  1.00  0.00           C  
HETATM   23  N6  UNL     1      -4.716   1.357  -2.893  1.00  0.00           N  
HETATM   24  C15 UNL     1      -4.303   3.321  -4.151  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.410   3.100  -4.621  1.00  0.00           O  
HETATM   26  O5  UNL     1      -3.540   4.385  -4.568  1.00  0.00           O  
HETATM   27  C16 UNL     1      -0.561  -0.822  -0.198  1.00  0.00           C  
HETATM   28  C17 UNL     1      -1.170  -1.686  -1.235  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.466  -2.012  -2.160  1.00  0.00           O  
HETATM   30  C18 UNL     1      -2.506  -2.262  -1.381  1.00  0.00           C  
HETATM   31  C19 UNL     1      -3.660  -1.889  -0.607  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.909  -2.655  -1.104  1.00  0.00           C  
HETATM   33  N7  UNL     1      -6.047  -2.229  -0.284  1.00  0.00           N  
HETATM   34  C21 UNL     1      -4.728  -4.114  -1.012  1.00  0.00           C  
HETATM   35  O7  UNL     1      -5.351  -4.776  -0.108  1.00  0.00           O  
HETATM   36  O8  UNL     1      -3.926  -4.867  -1.839  1.00  0.00           O  
HETATM   37  C22 UNL     1      -1.256  -1.335   1.017  1.00  0.00           C  
HETATM   38  O9  UNL     1      -1.939  -0.634   1.791  1.00  0.00           O  
HETATM   39  O10 UNL     1      -1.193  -2.676   1.373  1.00  0.00           O  
HETATM   40  C23 UNL     1      -1.839  -3.188   2.482  1.00  0.00           C  
HETATM   41  O11 UNL     1      -2.503  -2.374   3.179  1.00  0.00           O  
HETATM   42  C24 UNL     1      -1.732  -4.621   2.792  1.00  0.00           C  
HETATM   43  C25 UNL     1      -0.758  -5.304   1.878  1.00  0.00           C  
HETATM   44  C26 UNL     1      -0.658  -6.796   2.179  1.00  0.00           C  
HETATM   45  N8  UNL     1      -0.221  -7.026   3.530  1.00  0.00           N  
HETATM   46  C27 UNL     1       0.383  -7.321   1.258  1.00  0.00           C  
HETATM   47  O12 UNL     1       0.248  -7.248   0.012  1.00  0.00           O  
HETATM   48  O13 UNL     1       1.537  -7.909   1.750  1.00  0.00           O  
HETATM   49  C28 UNL     1       0.928  -1.031  -0.100  1.00  0.00           C  
HETATM   50  C29 UNL     1       1.258  -2.555  -0.063  1.00  0.00           C  
HETATM   51  C30 UNL     1       2.748  -2.735   0.033  1.00  0.00           C  
HETATM   52  O14 UNL     1       3.490  -1.742   0.060  1.00  0.00           O  
HETATM   53  O15 UNL     1       3.320  -3.995   0.092  1.00  0.00           O  
HETATM   54  C31 UNL     1       1.579  -0.667   1.225  1.00  0.00           C  
HETATM   55  O16 UNL     1       2.375   0.263   1.252  1.00  0.00           O  
HETATM   56  C32 UNL     1       1.397  -1.291   2.524  1.00  0.00           C  
HETATM   57  C33 UNL     1       2.436  -0.708   3.502  1.00  0.00           C  
HETATM   58  C34 UNL     1       2.255  -1.355   4.875  1.00  0.00           C  
HETATM   59  N9  UNL     1       2.426  -2.774   4.824  1.00  0.00           N  
HETATM   60  C35 UNL     1       0.944  -0.982   5.462  1.00  0.00           C  
HETATM   61  O17 UNL     1       0.093  -1.824   5.835  1.00  0.00           O  
HETATM   62  O18 UNL     1       0.638   0.361   5.608  1.00  0.00           O  
HETATM   63  C36 UNL     1       1.765  -0.465  -1.150  1.00  0.00           C  
HETATM   64  O19 UNL     1       2.532   0.470  -0.807  1.00  0.00           O  
HETATM   65  C37 UNL     1       1.918  -0.759  -2.578  1.00  0.00           C  
HETATM   66  C38 UNL     1       3.160  -0.026  -3.152  1.00  0.00           C  
HETATM   67  C39 UNL     1       3.288  -0.385  -4.642  1.00  0.00           C  
HETATM   68  N10 UNL     1       3.447  -1.833  -4.668  1.00  0.00           N  
HETATM   69  C40 UNL     1       4.474   0.224  -5.237  1.00  0.00           C  
HETATM   70  O20 UNL     1       5.413  -0.488  -5.655  1.00  0.00           O  
HETATM   71  O21 UNL     1       4.576   1.580  -5.347  1.00  0.00           O  
HETATM   72  C41 UNL     1      -0.398   3.728   1.716  1.00  0.00           C  
HETATM   73  C42 UNL     1      -0.209   5.077   1.705  1.00  0.00           C  
HETATM   74  C43 UNL     1       1.932   7.075   3.624  1.00  0.00           C  
HETATM   75  N11 UNL     1       3.089   6.828   4.298  1.00  0.00           N  
HETATM   76  C44 UNL     1       4.255   7.258   3.761  1.00  0.00           C  
HETATM   77  N12 UNL     1       5.435   7.060   4.354  1.00  0.00           N  
HETATM   78  H1  UNL     1       8.065   6.316   4.862  1.00  0.00           H  
HETATM   79  H2  UNL     1       8.570   8.019   4.607  1.00  0.00           H  
HETATM   80  H3  UNL     1      -0.240   7.732   2.471  1.00  0.00           H  
HETATM   81  H4  UNL     1       0.492   9.046   1.544  1.00  0.00           H  
HETATM   82  H5  UNL     1       0.409   7.659  -0.347  1.00  0.00           H  
HETATM   83  H6  UNL     1       0.882   5.476  -1.385  1.00  0.00           H  
HETATM   84  H7  UNL     1       0.620   3.031  -1.383  1.00  0.00           H  
HETATM   85  H8  UNL     1      -1.201   0.153  -3.370  1.00  0.00           H  
HETATM   86  H9  UNL     1      -2.806   0.075  -2.622  1.00  0.00           H  
HETATM   87  H10 UNL     1      -2.823   1.250  -4.578  1.00  0.00           H  
HETATM   88  H11 UNL     1      -1.746   2.531  -4.003  1.00  0.00           H  
HETATM   89  H12 UNL     1      -3.663   3.033  -2.200  1.00  0.00           H  
HETATM   90  H13 UNL     1      -5.628   1.815  -2.663  1.00  0.00           H  
HETATM   91  H14 UNL     1      -4.752   0.809  -3.770  1.00  0.00           H  
HETATM   92  H15 UNL     1      -3.054   4.382  -5.455  1.00  0.00           H  
HETATM   93  H16 UNL     1      -2.408  -3.407  -1.208  1.00  0.00           H  
HETATM   94  H17 UNL     1      -2.774  -2.257  -2.462  1.00  0.00           H  
HETATM   95  H18 UNL     1      -3.693  -2.204   0.481  1.00  0.00           H  
HETATM   96  H19 UNL     1      -3.989  -0.840  -0.593  1.00  0.00           H  
HETATM   97  H20 UNL     1      -5.063  -2.364  -2.144  1.00  0.00           H  
HETATM   98  H21 UNL     1      -6.863  -2.728  -0.649  1.00  0.00           H  
HETATM   99  H22 UNL     1      -6.124  -1.212  -0.210  1.00  0.00           H  
HETATM  100  H23 UNL     1      -3.796  -4.686  -2.824  1.00  0.00           H  
HETATM  101  H24 UNL     1      -2.731  -5.112   2.591  1.00  0.00           H  
HETATM  102  H25 UNL     1      -1.461  -4.823   3.850  1.00  0.00           H  
HETATM  103  H26 UNL     1      -1.058  -5.206   0.830  1.00  0.00           H  
HETATM  104  H27 UNL     1       0.245  -4.884   2.122  1.00  0.00           H  
HETATM  105  H28 UNL     1      -1.640  -7.250   1.933  1.00  0.00           H  
HETATM  106  H29 UNL     1       0.029  -8.041   3.603  1.00  0.00           H  
HETATM  107  H30 UNL     1       0.613  -6.410   3.682  1.00  0.00           H  
HETATM  108  H31 UNL     1       2.228  -7.342   2.246  1.00  0.00           H  
HETATM  109  H32 UNL     1       1.019  -3.039  -1.018  1.00  0.00           H  
HETATM  110  H33 UNL     1       0.874  -3.041   0.822  1.00  0.00           H  
HETATM  111  H34 UNL     1       4.127  -4.212   0.660  1.00  0.00           H  
HETATM  112  H35 UNL     1       0.408  -1.274   2.985  1.00  0.00           H  
HETATM  113  H36 UNL     1       1.682  -2.391   2.545  1.00  0.00           H  
HETATM  114  H37 UNL     1       3.427  -0.934   3.078  1.00  0.00           H  
HETATM  115  H38 UNL     1       2.344   0.360   3.647  1.00  0.00           H  
HETATM  116  H39 UNL     1       3.018  -0.854   5.524  1.00  0.00           H  
HETATM  117  H40 UNL     1       2.742  -3.082   5.793  1.00  0.00           H  
HETATM  118  H41 UNL     1       1.458  -3.175   4.630  1.00  0.00           H  
HETATM  119  H42 UNL     1      -0.219   0.694   6.032  1.00  0.00           H  
HETATM  120  H43 UNL     1       1.128  -0.298  -3.220  1.00  0.00           H  
HETATM  121  H44 UNL     1       2.136  -1.819  -2.824  1.00  0.00           H  
HETATM  122  H45 UNL     1       3.104   1.055  -2.987  1.00  0.00           H  
HETATM  123  H46 UNL     1       4.094  -0.389  -2.687  1.00  0.00           H  
HETATM  124  H47 UNL     1       2.354  -0.167  -5.187  1.00  0.00           H  
HETATM  125  H48 UNL     1       4.426  -2.113  -4.426  1.00  0.00           H  
HETATM  126  H49 UNL     1       3.068  -2.266  -5.521  1.00  0.00           H  
HETATM  127  H50 UNL     1       5.245   2.062  -4.764  1.00  0.00           H  
HETATM  128  H51 UNL     1      -0.765   3.269   2.623  1.00  0.00           H  
HETATM  129  H52 UNL     1      -0.425   5.707   2.587  1.00  0.00           H  
HETATM  130  H53 UNL     1       1.048   6.692   4.152  1.00  0.00           H  
HETATM  131  H54 UNL     1       5.445   6.549   5.276  1.00  0.00           H  
CONECT    1    2   78   79
CONECT    2    3    3   77
CONECT    3    4
CONECT    4    5    5    6
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 HMDB0006563 (Hexaglutamyl folate)

N[C@@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@H](N)C(O)=O)C(=O)C1=CC=C(NCC2=CN=C3NC(N)=NC(=O)C3=N2)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 HMDB0006563 (Hexaglutamyl folate)

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+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hexaglutamyl folic acidGenerator
Hexaglutamate folateHMDB
N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-g-glutamyl-L-g-glutamyl-L-g-glutamyl-L-g-glutamyl-L-g-glutamyl-L-glutamic acidHMDB
N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acidHMDB
N-[N-[N-[N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-g-glutamyl]-L-g-glutamyl]-L-g-glutamyl]-L-g-glutamyl]-L-g-glutamyl]-L-glutamic acidHMDB
N-[N-[N-[N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-glutamic acidHMDB
Pteglu6HMDB
Pteroyl-g-hexaglutamateHMDB
Pteroyl-gamma-hexaglutamateHMDB
Pteroylhexaglutamic acidHMDB
(2S,7R,11S)-2,11-Diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{n-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioateGenerator, HMDB
Chemical FormulaC44H54N12O21
Average Molecular Weight1086.9674
Monoisotopic Molecular Weight1086.35264685
IUPAC Name(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
Traditional Name(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
CAS Registry Number35409-55-3
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=CN=C3NC(N)=NC(=O)C3=N2)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+/m0/s1
InChI KeyFWAQAOUHULVCBP-HCVVFSGQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • Glutamic acid or derivatives
  • Hippuric acid or derivatives
  • Pterin
  • Alpha-amino acid
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Pteridine
  • L-alpha-amino acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Gamma-keto acid
  • Aminopyrimidine
  • Aralkylamine
  • Beta-keto acid
  • Amino fatty acid
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Gamma-aminoketone
  • Pyrimidine
  • Pyrazine
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Keto acid
  • N-acyl-amine
  • Carboxylic acid imide, n-substituted
  • Heteroaromatic compound
  • Carboxylic acid anhydride
  • Carboxylic acid imide
  • Dicarboximide
  • Vinylogous amide
  • Ketone
  • Amino acid
  • Secondary amine
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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 Solubility0.39 g/LALOGPS
logP-2.6ALOGPS
logP-8.8ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area591.15 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity252.39 m³·mol⁻¹ChemAxon
Polarizability102.78 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]+296.97930932474
DeepCCS[M-H]-295.25530932474
DeepCCS[M-2H]-329.28630932474
DeepCCS[M+Na]+303.20830932474
AllCCS[M+H]+301.432859911
AllCCS[M+H-H2O]+302.232859911
AllCCS[M+NH4]+300.632859911
AllCCS[M+Na]+300.432859911
AllCCS[M-H]-338.332859911
AllCCS[M+Na-2H]-343.832859911
AllCCS[M+HCOO]-349.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.07 minutes32390414
Predicted by Siyang on May 30, 202213.8371 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.76 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid843.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid529.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid231.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid64.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid208.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid103.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid445.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid446.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)2079.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid850.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid105.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid921.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid514.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1037.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1247.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1227.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 10V, Positive-QTOFsplash10-0g4m-9100000003-15476a59d2389d71c70b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 20V, Positive-QTOFsplash10-000t-5300000019-6661c8b1823b69eb1e012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 40V, Positive-QTOFsplash10-01ta-8830000019-35fa3750a0cf421648ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 10V, Negative-QTOFsplash10-00or-9600000014-c457633361b67fb7f98c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 20V, Negative-QTOFsplash10-069c-8300000039-89e8ab9fb8aab17abe412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 40V, Negative-QTOFsplash10-004i-5600001529-fcfb845bf090652807262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 10V, Positive-QTOFsplash10-00ri-9000001000-c26a4c955d3cb316874f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 20V, Positive-QTOFsplash10-01xt-8000000009-f76fae5536125ad046da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 40V, Positive-QTOFsplash10-002b-5413000009-ad2947564427152d302a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 10V, Negative-QTOFsplash10-000i-3000000009-4236dc77cfea70e2a3d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 20V, Negative-QTOFsplash10-044l-9200100007-cc10ed0f30c954556c9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexaglutamyl folate 40V, Negative-QTOFsplash10-0006-6090201012-0ce0a1c6ecafd105e22b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023974
KNApSAcK IDNot Available
Chemspider ID148400
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2304197
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169691
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceD'Ari, Linda; Rabinowitz, Jesse C. Synthesis of folylpolyglutamates. Methods in Enzymology (1985), 113(Glutamate, Glutamine, Glutathione, Relat. Compd.), 169-82.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Melse-Boonstra A, Verhoef P, West CE, van Rhijn JA, van Breemen RB, Lasaroms JJ, Garbis SD, Katan MB, Kok FJ: A dual-isotope-labeling method of studying the bioavailability of hexaglutamyl folic acid relative to that of monoglutamyl folic acid in humans by using multiple orally administered low doses. Am J Clin Nutr. 2006 Nov;84(5):1128-33. [PubMed:17093166 ]
  2. Hoffbrand AV, Tripp E, Lavoie A: Synthesis of folate polyglutamates in human cells. Clin Sci Mol Med. 1976 Jan;50(1):61-8. [PubMed:1082804 ]