Showing metabocard for 5-methyltetrahydropteroyltri-L-glutamate (MMDBc0031149)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:37:19 UTC
Update Date2022-08-31 17:58:55 UTC
Metabolite IDMMDBc0031149
Metabolite Identification
Common Name5-methyltetrahydropteroyltri-L-glutamate
Description5-Methyltetrahydropteroyltri-L-glutamate is formed under reaction between carbonyl group of 5-Methyltetrahydropteroate and amine group on one end of three replicates of glutamate. It is involved in several pathways such as tetrahydrofolate biosynthesis and methionine biosynthesis.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240ff1488>


  Mrv1652309042000342D          

 51 53  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 51  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240ff1488>

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f1240ff1488>


  Mrv1652309042000342D          

 51 53  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9999.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10007.479610000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.908910000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.622610000.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10006.766010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.479610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.050310002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.336710001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1917 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9053 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.7624 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.333110002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3373 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.475710000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.761310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.046710000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0467 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7612 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4757 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.188410000.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
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  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
 45 46  2  0  0  0  0
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  8 51  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031149

> <DATABASE_NAME>
MIME

> <SMILES>
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
HVRNKDVLFAVCJF-VJANTYMQSA-N

> <FORMULA>
C30H39N9O12

> <MOLECULAR_WEIGHT>
717.6838

> <EXACT_MASS>
717.271817757

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6751472183955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.8712439774221754

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.5152608229389233

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6922397908981113

> <JCHEM_PKA_STRONGEST_BASIC>
3.1444830824341894

> <JCHEM_POLAR_SURFACE_AREA>
331.28

> <JCHEM_REFRACTIVITY>
182.8569000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240ff1488>

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -0.7401   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -0.6147    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0068   -1.8874    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236   -2.1791   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -1.5080   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4772    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.2905   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6002   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.1219   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.6082    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.5203    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.2966    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.0368    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8152   -1.8029    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -1.0861    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -0.0880    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.2491    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6729    0.5967   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    1.5806    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8844    1.1085    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.7052   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125   -0.4438   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4048   -0.4386   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462   -1.5286   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    2.8419   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420    2.9394   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    3.9128    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2033    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.0314    2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -0.7309    3.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.0480   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.6473   -3.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.5876   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.3213   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9074   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -2.0662    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.5404    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195   -1.4535    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2335    2.2665   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6400    4.1391   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4828    3.4800    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987    0.9419   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8782   -0.8514   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6338   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    0.2814    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -2.7646    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -1.8101    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -2.9555   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.1309    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.9404    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4768   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.2835   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.2824    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5316   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.2198   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.0223   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.4358   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.8707    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.4311    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -2.5878    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -0.6089   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8196   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    0.3761   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    1.8221    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    1.9646    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3012    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7117    0.3689    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    1.5523   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -2.4020   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    4.3662   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.6415    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    1.3300   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6277   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.7087   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 23 47  1  0
 47 48  2  0
 47 49  1  0
 19 50  1  0
 50 51  2  0
 13  2  1  0
 51 16  1  0
  9  3  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 40 85  1  0
 43 86  1  0
 46 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240ff1488>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8651.2938667.452   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8651.2938665.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8652.6238665.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8652.6238663.585   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8653.9538662.809   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8655.2868663.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8655.2868665.136   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8653.9538665.912   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8656.6208665.904   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8657.9548665.136   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8663.2888668.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8664.6228667.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8665.9558668.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.2888667.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6248668.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9568667.444   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8671.2898668.214   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8672.6258667.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.9578668.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8675.2938667.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8676.6298668.214   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8677.9618667.444   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8679.2978668.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8680.6298667.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8681.9658668.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8683.2978667.444   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8684.6298668.214   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8683.2978665.904   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8679.2978669.754   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8680.6298670.524   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8677.9618670.524   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8676.6298669.754   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8672.6258665.904   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    8673.9578665.136   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8671.2898665.136   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8669.9568665.904   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8665.9558669.754   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8667.2888670.524   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8664.6228670.524   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8663.2888669.754   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0    8651.2938662.809   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8649.9638663.585   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8649.9638665.136   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0    8648.6308662.813   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0    8661.9558667.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8660.6218668.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8659.2878667.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8659.2878665.905   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8660.6218665.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8661.9558665.905   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8653.9528667.452   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   43    3                                                  
CONECT    3    2    4    8                                                  
CONECT    4   41    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7    3   51                                                  
CONECT    9    7   10                                                       
CONECT   10    9   48                                                       
CONECT   11   12   40   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   16                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   11                                                            
CONECT   41    4   42                                                       
CONECT   42   44   43   41                                                  
CONECT   43   42    2                                                       
CONECT   44   42                                                            
CONECT   45   46   50   11                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   10                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51    8                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END
Download

3D PDB for #<Metabolite:0x00007f1240ff1488>

COMPND    HMDB0012177
HETATM    1  C1  UNL     1      -9.677  -1.156   2.646  1.00  0.00           C  
HETATM    2  N1  UNL     1      -9.729  -0.401   1.421  1.00  0.00           N  
HETATM    3  C2  UNL     1     -10.743   0.590   1.196  1.00  0.00           C  
HETATM    4  C3  UNL     1     -11.063   1.027  -0.066  1.00  0.00           C  
HETATM    5  N2  UNL     1     -12.020   1.961  -0.291  1.00  0.00           N  
HETATM    6  C4  UNL     1     -12.684   2.483   0.753  1.00  0.00           C  
HETATM    7  N3  UNL     1     -13.700   3.463   0.593  1.00  0.00           N  
HETATM    8  N4  UNL     1     -12.371   2.054   2.009  1.00  0.00           N  
HETATM    9  C5  UNL     1     -11.432   1.136   2.252  1.00  0.00           C  
HETATM   10  O1  UNL     1     -11.145   0.741   3.415  1.00  0.00           O  
HETATM   11  N5  UNL     1     -10.343   0.459  -1.167  1.00  0.00           N  
HETATM   12  C6  UNL     1      -9.579  -0.740  -0.950  1.00  0.00           C  
HETATM   13  C7  UNL     1      -8.763  -0.615   0.346  1.00  0.00           C  
HETATM   14  C8  UNL     1      -8.007  -1.887   0.545  1.00  0.00           C  
HETATM   15  N6  UNL     1      -7.024  -2.179  -0.469  1.00  0.00           N  
HETATM   16  C9  UNL     1      -5.792  -1.508  -0.618  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.354  -0.477   0.182  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.127   0.123   0.001  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.274  -0.291  -1.005  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.971   0.349  -1.200  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.866   1.600  -1.029  1.00  0.00           O  
HETATM   22  N7  UNL     1      -0.865  -0.445  -1.570  1.00  0.00           N  
HETATM   23  C14 UNL     1       0.431   0.224  -1.750  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.369  -0.427  -0.774  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.763   0.122  -0.790  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.573  -0.608   0.216  1.00  0.00           C  
HETATM   27  O3  UNL     1       3.010  -1.520   0.897  1.00  0.00           O  
HETATM   28  N8  UNL     1       4.940  -0.297   0.414  1.00  0.00           N  
HETATM   29  C18 UNL     1       5.698  -1.037   1.411  1.00  0.00           C  
HETATM   30  C19 UNL     1       6.815  -1.803   0.815  1.00  0.00           C  
HETATM   31  C20 UNL     1       7.844  -1.086   0.038  1.00  0.00           C  
HETATM   32  C21 UNL     1       8.651  -0.088   0.741  1.00  0.00           C  
HETATM   33  O4  UNL     1       8.569   0.249   1.936  1.00  0.00           O  
HETATM   34  N9  UNL     1       9.673   0.597  -0.038  1.00  0.00           N  
HETATM   35  C22 UNL     1      10.487   1.581   0.624  1.00  0.00           C  
HETATM   36  C23 UNL     1      11.884   1.109   0.955  1.00  0.00           C  
HETATM   37  C24 UNL     1      12.718   0.705  -0.201  1.00  0.00           C  
HETATM   38  C25 UNL     1      12.213  -0.444  -0.979  1.00  0.00           C  
HETATM   39  O5  UNL     1      12.405  -0.439  -2.231  1.00  0.00           O  
HETATM   40  O6  UNL     1      11.546  -1.529  -0.445  1.00  0.00           O  
HETATM   41  C26 UNL     1      10.502   2.842  -0.133  1.00  0.00           C  
HETATM   42  O7  UNL     1       9.842   2.939  -1.187  1.00  0.00           O  
HETATM   43  O8  UNL     1      11.241   3.913   0.320  1.00  0.00           O  
HETATM   44  C27 UNL     1       5.946  -0.203   2.573  1.00  0.00           C  
HETATM   45  O9  UNL     1       5.660   1.031   2.609  1.00  0.00           O  
HETATM   46  O10 UNL     1       6.522  -0.731   3.744  1.00  0.00           O  
HETATM   47  C28 UNL     1       0.926   0.048  -3.137  1.00  0.00           C  
HETATM   48  O11 UNL     1       0.217  -0.647  -3.927  1.00  0.00           O  
HETATM   49  O12 UNL     1       2.089   0.588  -3.615  1.00  0.00           O  
HETATM   50  C29 UNL     1      -3.699  -1.321  -1.815  1.00  0.00           C  
HETATM   51  C30 UNL     1      -4.924  -1.907  -1.620  1.00  0.00           C  
HETATM   52  H1  UNL     1      -9.050  -2.066   2.571  1.00  0.00           H  
HETATM   53  H2  UNL     1      -9.185  -0.540   3.457  1.00  0.00           H  
HETATM   54  H3  UNL     1     -10.719  -1.453   2.919  1.00  0.00           H  
HETATM   55  H4  UNL     1     -12.233   2.267  -1.253  1.00  0.00           H  
HETATM   56  H5  UNL     1     -13.640   4.139  -0.178  1.00  0.00           H  
HETATM   57  H6  UNL     1     -14.483   3.480   1.252  1.00  0.00           H  
HETATM   58  H7  UNL     1     -10.399   0.942  -2.102  1.00  0.00           H  
HETATM   59  H8  UNL     1      -8.878  -0.851  -1.796  1.00  0.00           H  
HETATM   60  H9  UNL     1     -10.222  -1.634  -0.918  1.00  0.00           H  
HETATM   61  H10 UNL     1      -8.140   0.281   0.190  1.00  0.00           H  
HETATM   62  H11 UNL     1      -8.678  -2.765   0.702  1.00  0.00           H  
HETATM   63  H12 UNL     1      -7.411  -1.810   1.513  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.248  -2.956  -1.153  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.997  -0.131   0.997  1.00  0.00           H  
HETATM   66  H15 UNL     1      -3.785   0.940   0.637  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.954  -1.477  -1.716  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.290   1.284  -1.517  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.949  -0.282   0.249  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.426  -1.532  -0.956  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.709   1.220  -0.587  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.290  -0.022  -1.757  1.00  0.00           H  
HETATM   73  H22 UNL     1       5.388   0.436  -0.138  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.981  -1.871   1.811  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.264  -2.431   1.631  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.364  -2.588   0.124  1.00  0.00           H  
HETATM   77  H26 UNL     1       7.417  -0.609  -0.895  1.00  0.00           H  
HETATM   78  H27 UNL     1       8.594  -1.820  -0.407  1.00  0.00           H  
HETATM   79  H28 UNL     1       9.790   0.376  -1.062  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.960   1.822   1.605  1.00  0.00           H  
HETATM   81  H30 UNL     1      12.383   1.965   1.457  1.00  0.00           H  
HETATM   82  H31 UNL     1      11.866   0.301   1.711  1.00  0.00           H  
HETATM   83  H32 UNL     1      13.712   0.369   0.221  1.00  0.00           H  
HETATM   84  H33 UNL     1      12.949   1.552  -0.894  1.00  0.00           H  
HETATM   85  H34 UNL     1      11.420  -2.402  -0.935  1.00  0.00           H  
HETATM   86  H35 UNL     1      11.959   4.366  -0.233  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.976  -1.642   3.707  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.173   1.330  -4.300  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.009  -1.628  -2.594  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.212  -2.709  -2.277  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   13
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6   55
CONECT    6    7    8    8
CONECT    7   56   57
CONECT    8    9
CONECT    9   10   10
CONECT   11   12   58
CONECT   12   13   59   60
CONECT   13   14   61
CONECT   14   15   62   63
CONECT   15   16   64
CONECT   16   17   17   51
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   50
CONECT   20   21   21   22
CONECT   22   23   67
CONECT   23   24   47   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   27   28
CONECT   28   29   73
CONECT   29   30   44   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   33   34
CONECT   34   35   79
CONECT   35   36   41   80
CONECT   36   37   81   82
CONECT   37   38   83   84
CONECT   38   39   39   40
CONECT   40   85
CONECT   41   42   42   43
CONECT   43   86
CONECT   44   45   45   46
CONECT   46   87
CONECT   47   48   48   49
CONECT   49   88
CONECT   50   51   51   89
CONECT   51   90
END
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SMILES for #<Metabolite:0x00007f1240ff1488>

CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2
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INCHI for #<Metabolite:0x00007f1240ff1488>

InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1
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Synonyms
ValueSource
5-Methyltetrahydropteroyltri-L-glutamateChEBI
5-Methyltetrahydropteroyltri-L-glutamic acidHMDB, Generator
5-Methyl-5,6,7,8-tetrahydropteroyl tri-gamma-L-glutamateHMDB
5-Methyl-5,6,7,8-tetrahydropteroyl tri-γ-L-glutamateHMDB
5-Methyltetrahydrofolate triglutamateHMDB
5-Methyltetrahydropteroyl-gamma-glutamyl-gamma-glutamylglutamic acidHMDB
5-Methyltetrahydropteroyl-γ-glutamyl-γ-glutamylglutamic acidHMDB
Molecular FormulaC30H39N9O12
Average Mass717.6838
Monoisotopic Mass717.271817757
IUPAC Name(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
Traditional Name(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
CAS Registry NumberNot Available
SMILES
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2
InChI Identifier
InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1
InChI KeyHVRNKDVLFAVCJF-VJANTYMQSA-N