Hmdb loader

Showing metabocard for Heptaglutamyl folic acid (HMDB0006559)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-05-23 15:57:15 UTC
Update Date2021-09-14 15:37:03 UTC
HMDB IDHMDB0006559
Secondary Accession Numbers
  • HMDB06559
Metabolite Identification
Common NameHeptaglutamyl folic acid
DescriptionHeptaglutamyl folic acid is a naturally occurring form of folate. In contrast to synthetic folic acid, natural food folates are predominantly polyglutamates with a variable number of glutamate residues. (PMID 15831124 ). Approximately two-thirds of total folate intake from a mixed unfortified diet is in the polyglutamyl form, derived mainly from vegetables. These polyglutamates need to be hydrolysed to the monoglutamate form for normal absorption in the proximal small intestine. This process is controlled by the intestinal brush-border enzyme glutamate carboxypeptidase II (GCPII). (PMID 12042451 ).
Structure
Data?1582752391
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006559 (Heptaglutamyl folic acid)

Untitled Document-1
  Mrv0541 02231220432D          

 95 97  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0006559 (Heptaglutamyl folic acid)

HMDB0006559
     RDKit          3D
Heptaglutamyl folic acid
163165  0  0  0  0  0  0  0  0999 V2000
    1.3685    5.9119    7.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    5.2088    7.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    5.8284    6.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    5.1814    6.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    5.7706    5.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    5.1368    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    3.7948    5.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234    3.0097    5.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930    2.6578    4.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    2.0345    3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    2.3666    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5799    0.6981    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3440   -1.1323    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2776    2.5235   -2.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9646    3.9997   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    4.7495   -3.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.3390   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    3.3783   -4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    5.0462   -5.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9592   -3.5949    2.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006559 (Heptaglutamyl folic acid)

Untitled Document-1
  Mrv0541 02231220432D          

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    5.3458    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324    2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -0.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -2.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.6714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9166   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432   -1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -3.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160   -2.9479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7079   -2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862   -3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -4.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -4.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -2.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -2.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0819   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2220   -4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -5.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -5.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0194   -3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -3.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0133   -1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    3.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    3.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2424    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    5.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    4.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 87  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006559

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1

> <INCHI_KEY>
KNLHIYYNBQALAI-IMYKNWLQSA-N

> <FORMULA>
C54H68N14O27

> <MOLECULAR_WEIGHT>
1345.1953

> <EXACT_MASS>
1344.43783304

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
126.3870150465216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-5.856326618000004

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6119205522201066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2444403963039035

> <JCHEM_POLAR_SURFACE_AREA>
751.9300000000003

> <JCHEM_REFRACTIVITY>
309.7258000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006559 (Heptaglutamyl folic acid)

HMDB0006559
     RDKit          3D
Heptaglutamyl folic acid
163165  0  0  0  0  0  0  0  0999 V2000
    1.3685    5.9119    7.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    5.2088    7.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    5.8284    6.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    5.1814    6.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    5.7706    5.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    5.1368    5.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    3.7948    5.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234    3.0097    5.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930    2.6578    4.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    2.0345    3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    2.3666    3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    1.7115    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.6981    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.0368    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -1.1323    0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.4165   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.7321   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    2.5091   -0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.5235   -2.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196    2.7000   -2.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    3.9997   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    4.7495   -3.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.3390   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    3.3783   -4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    5.0462   -5.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.5109   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.6476   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.6583   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.6585   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.6669   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    2.5823   -2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    3.7775   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0377    3.6390    0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    3.9111   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    5.0713    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    5.1743    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092    4.3917   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    6.1839    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.8329   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.1183   -3.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -0.9299   -3.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2057   -0.4855   -2.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.3542   -4.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.9307   -5.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -2.3434   -6.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -3.0247   -5.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -2.9365   -6.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.5162   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.3225    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -3.4573    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -2.2364    1.7745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9592   -3.5949    2.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.2900    2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -1.6947    4.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.6416    5.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.7250    6.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    0.4456    4.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -2.7179   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -2.6543   -2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -3.7815   -2.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0879   -3.9169   -3.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -5.2359   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -5.8126   -2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -7.2455   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -7.7932   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -8.0023   -2.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.4322   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.2578    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    0.4247   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.2422    1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -2.6696    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -3.6517   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006559 (Heptaglutamyl folic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-1                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   67  O   UNK     0      10.816  -7.740   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.366  -5.542   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       2.531  -3.947   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       5.548  -4.550   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       4.130  -5.152   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.886  -7.139   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.469  -7.741   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.281  -9.269   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.863  -9.871   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       3.511 -10.196   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.114  -4.549   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -1.208  -3.504   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      -3.599  -4.687   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      -2.062  -4.785   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.379  -6.165   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.233  -7.447   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -3.770  -7.349   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -4.453  -5.968   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -4.623  -8.630   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -1.891  -2.123   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       4.470   1.974   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0       6.659   6.138   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0       5.169   5.748   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       4.186   6.933   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       4.721   8.377   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.202   8.705   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       6.672  10.196   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       7.291   7.616   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       5.735   1.069   0.000  0.00  0.00           O+0
CONECT    1    2   31   32                                                  
CONECT    2    1    3   33   42                                             
CONECT    3    2    4   51   60                                             
CONECT    4    3    5    8   69                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   78                                                       
CONECT    8    4    9   87                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   13   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   19                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33   35   41    2                                                  
CONECT   34   35                                                            
CONECT   35   34   33   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
CONECT   42   44   50    2                                                  
CONECT   43   44                                                            
CONECT   44   43   42   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42                                                            
CONECT   51   53   59    3                                                  
CONECT   52   53                                                            
CONECT   53   52   51   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   51                                                            
CONECT   60   62   68    3                                                  
CONECT   61   62                                                            
CONECT   62   61   60   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   60                                                            
CONECT   69   71   77    4                                                  
CONECT   70   71                                                            
CONECT   71   70   69   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   69                                                            
CONECT   78   80   86    7                                                  
CONECT   79   80                                                            
CONECT   80   79   78   81                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   78                                                            
CONECT   87   89   95    8                                                  
CONECT   88   89                                                            
CONECT   89   88   87   90                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   87                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END
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3D PDB for HMDB0006559 (Heptaglutamyl folic acid)

COMPND    HMDB0006559
HETATM    1  N1  UNL     1       1.368   5.912   7.563  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.150   5.209   7.273  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.912   5.828   6.716  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.065   5.181   6.435  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.142   5.771   5.884  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.291   5.137   5.606  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.409   3.795   5.890  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.623   3.010   5.664  1.00  0.00           C  
HETATM    9  N4  UNL     1      -5.993   2.658   4.357  1.00  0.00           N  
HETATM   10  C6  UNL     1      -5.183   2.034   3.370  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.869   2.367   3.138  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.116   1.711   2.190  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.580   0.698   1.408  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.942   0.037   0.339  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.344  -1.132   0.167  1.00  0.00           O  
HETATM   16  N5  UNL     1      -1.920   0.416  -0.607  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.313   1.732  -1.052  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.899   2.509  -0.229  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.278   2.523  -2.269  1.00  0.00           C  
HETATM   20  N6  UNL     1      -3.720   2.700  -2.715  1.00  0.00           N  
HETATM   21  C13 UNL     1      -1.965   4.000  -2.093  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.059   4.749  -3.361  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.215   4.339  -4.446  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.425   3.378  -4.380  1.00  0.00           O  
HETATM   25  O4  UNL     1      -1.259   5.046  -5.686  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.093  -0.511  -1.337  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.112   0.648  -1.870  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.312   0.658  -3.008  1.00  0.00           O  
HETATM   29  O6  UNL     1       0.290   1.659  -1.062  1.00  0.00           O  
HETATM   30  C18 UNL     1       1.190   2.667  -1.406  1.00  0.00           C  
HETATM   31  O7  UNL     1       1.677   2.582  -2.561  1.00  0.00           O  
HETATM   32  C19 UNL     1       1.575   3.778  -0.521  1.00  0.00           C  
HETATM   33  N7  UNL     1       1.038   3.639   0.812  1.00  0.00           N  
HETATM   34  C20 UNL     1       3.079   3.911  -0.499  1.00  0.00           C  
HETATM   35  C21 UNL     1       3.468   5.071   0.415  1.00  0.00           C  
HETATM   36  C22 UNL     1       4.948   5.174   0.419  1.00  0.00           C  
HETATM   37  O8  UNL     1       5.709   4.392  -0.218  1.00  0.00           O  
HETATM   38  O9  UNL     1       5.554   6.184   1.159  1.00  0.00           O  
HETATM   39  C23 UNL     1      -1.740  -0.833  -2.636  1.00  0.00           C  
HETATM   40  O10 UNL     1      -0.890  -1.118  -3.554  1.00  0.00           O  
HETATM   41  C24 UNL     1      -3.043  -0.930  -3.216  1.00  0.00           C  
HETATM   42  N8  UNL     1      -4.206  -0.485  -2.511  1.00  0.00           N  
HETATM   43  C25 UNL     1      -3.220  -0.354  -4.604  1.00  0.00           C  
HETATM   44  C26 UNL     1      -2.420  -0.931  -5.725  1.00  0.00           C  
HETATM   45  C27 UNL     1      -2.624  -2.343  -6.019  1.00  0.00           C  
HETATM   46  O11 UNL     1      -3.475  -3.025  -5.424  1.00  0.00           O  
HETATM   47  O12 UNL     1      -1.840  -2.937  -6.994  1.00  0.00           O  
HETATM   48  C28 UNL     1      -0.174  -1.516  -0.728  1.00  0.00           C  
HETATM   49  C29 UNL     1      -0.786  -2.322   0.427  1.00  0.00           C  
HETATM   50  O13 UNL     1      -1.004  -3.457   0.055  1.00  0.00           O  
HETATM   51  C30 UNL     1      -1.191  -2.236   1.775  1.00  0.00           C  
HETATM   52  N9  UNL     1      -0.959  -3.595   2.437  1.00  0.00           N  
HETATM   53  C31 UNL     1      -0.971  -1.290   2.829  1.00  0.00           C  
HETATM   54  C32 UNL     1      -1.731  -1.695   4.113  1.00  0.00           C  
HETATM   55  C33 UNL     1      -1.445  -0.642   5.118  1.00  0.00           C  
HETATM   56  O14 UNL     1      -1.939  -0.725   6.261  1.00  0.00           O  
HETATM   57  O15 UNL     1      -0.640   0.446   4.835  1.00  0.00           O  
HETATM   58  C34 UNL     1      -0.183  -2.718  -1.798  1.00  0.00           C  
HETATM   59  O16 UNL     1       0.765  -2.654  -2.483  1.00  0.00           O  
HETATM   60  C35 UNL     1      -1.084  -3.782  -2.067  1.00  0.00           C  
HETATM   61  N10 UNL     1      -1.088  -3.917  -3.596  1.00  0.00           N  
HETATM   62  C36 UNL     1      -0.849  -5.236  -1.842  1.00  0.00           C  
HETATM   63  C37 UNL     1       0.328  -5.813  -2.643  1.00  0.00           C  
HETATM   64  C38 UNL     1       0.512  -7.245  -2.350  1.00  0.00           C  
HETATM   65  O17 UNL     1      -0.299  -7.793  -1.545  1.00  0.00           O  
HETATM   66  O18 UNL     1       1.505  -8.002  -2.901  1.00  0.00           O  
HETATM   67  C39 UNL     1       1.306  -1.432  -0.528  1.00  0.00           C  
HETATM   68  C40 UNL     1       1.791  -0.258   0.283  1.00  0.00           C  
HETATM   69  O19 UNL     1       2.799   0.425  -0.055  1.00  0.00           O  
HETATM   70  O20 UNL     1       1.282   0.242   1.437  1.00  0.00           O  
HETATM   71  C41 UNL     1       1.751  -2.670   0.258  1.00  0.00           C  
HETATM   72  O21 UNL     1       1.536  -3.652  -0.403  1.00  0.00           O  
HETATM   73  C42 UNL     1       2.334  -2.891   1.544  1.00  0.00           C  
HETATM   74  N11 UNL     1       2.411  -4.311   1.863  1.00  0.00           N  
HETATM   75  C43 UNL     1       3.604  -2.269   1.985  1.00  0.00           C  
HETATM   76  C44 UNL     1       4.078  -2.599   3.369  1.00  0.00           C  
HETATM   77  C45 UNL     1       4.473  -4.005   3.541  1.00  0.00           C  
HETATM   78  O22 UNL     1       4.663  -4.805   2.618  1.00  0.00           O  
HETATM   79  O23 UNL     1       4.659  -4.515   4.858  1.00  0.00           O  
HETATM   80  C46 UNL     1       2.302  -1.491  -1.611  1.00  0.00           C  
HETATM   81  O24 UNL     1       2.258  -1.040  -2.720  1.00  0.00           O  
HETATM   82  C47 UNL     1       3.650  -2.157  -1.554  1.00  0.00           C  
HETATM   83  N12 UNL     1       3.974  -2.816  -2.834  1.00  0.00           N  
HETATM   84  C48 UNL     1       4.819  -1.293  -1.285  1.00  0.00           C  
HETATM   85  C49 UNL     1       5.207  -0.182  -2.150  1.00  0.00           C  
HETATM   86  C50 UNL     1       5.609  -0.404  -3.521  1.00  0.00           C  
HETATM   87  O25 UNL     1       5.756  -1.510  -4.057  1.00  0.00           O  
HETATM   88  O26 UNL     1       5.859   0.706  -4.328  1.00  0.00           O  
HETATM   89  C51 UNL     1      -4.932   0.371   1.663  1.00  0.00           C  
HETATM   90  C52 UNL     1      -5.701   1.004   2.596  1.00  0.00           C  
HETATM   91  N13 UNL     1      -3.317   3.192   6.450  1.00  0.00           N  
HETATM   92  C53 UNL     1      -2.184   3.837   6.721  1.00  0.00           C  
HETATM   93  C54 UNL     1      -1.084   3.204   7.296  1.00  0.00           C  
HETATM   94  O27 UNL     1      -1.205   1.988   7.549  1.00  0.00           O  
HETATM   95  N14 UNL     1       0.039   3.892   7.554  1.00  0.00           N  
HETATM   96  H1  UNL     1       1.734   5.831   8.515  1.00  0.00           H  
HETATM   97  H2  UNL     1       1.885   6.487   6.869  1.00  0.00           H  
HETATM   98  H3  UNL     1      -5.146   5.644   5.159  1.00  0.00           H  
HETATM   99  H4  UNL     1      -6.498   3.571   6.119  1.00  0.00           H  
HETATM  100  H5  UNL     1      -5.546   2.101   6.325  1.00  0.00           H  
HETATM  101  H6  UNL     1      -6.990   2.866   4.045  1.00  0.00           H  
HETATM  102  H7  UNL     1      -3.411   3.172   3.714  1.00  0.00           H  
HETATM  103  H8  UNL     1      -2.103   1.991   2.098  1.00  0.00           H  
HETATM  104  H9  UNL     1      -1.830   2.206  -3.154  1.00  0.00           H  
HETATM  105  H10 UNL     1      -3.833   2.737  -3.702  1.00  0.00           H  
HETATM  106  H11 UNL     1      -4.366   2.274  -2.081  1.00  0.00           H  
HETATM  107  H12 UNL     1      -1.037   4.227  -1.587  1.00  0.00           H  
HETATM  108  H13 UNL     1      -2.792   4.389  -1.401  1.00  0.00           H  
HETATM  109  H14 UNL     1      -3.147   4.847  -3.675  1.00  0.00           H  
HETATM  110  H15 UNL     1      -1.811   5.833  -3.101  1.00  0.00           H  
HETATM  111  H16 UNL     1      -1.443   4.476  -6.497  1.00  0.00           H  
HETATM  112  H17 UNL     1       1.175   4.717  -1.007  1.00  0.00           H  
HETATM  113  H18 UNL     1       0.591   4.542   1.102  1.00  0.00           H  
HETATM  114  H19 UNL     1       0.380   2.839   0.857  1.00  0.00           H  
HETATM  115  H20 UNL     1       3.520   2.977  -0.130  1.00  0.00           H  
HETATM  116  H21 UNL     1       3.430   4.127  -1.544  1.00  0.00           H  
HETATM  117  H22 UNL     1       3.089   4.873   1.418  1.00  0.00           H  
HETATM  118  H23 UNL     1       3.027   6.019   0.005  1.00  0.00           H  
HETATM  119  H24 UNL     1       5.002   6.978   1.470  1.00  0.00           H  
HETATM  120  H25 UNL     1      -3.346  -2.023  -3.431  1.00  0.00           H  
HETATM  121  H26 UNL     1      -4.820  -1.217  -2.116  1.00  0.00           H  
HETATM  122  H27 UNL     1      -4.816   0.152  -3.036  1.00  0.00           H  
HETATM  123  H28 UNL     1      -4.294  -0.433  -4.920  1.00  0.00           H  
HETATM  124  H29 UNL     1      -2.970   0.734  -4.627  1.00  0.00           H  
HETATM  125  H30 UNL     1      -2.676  -0.366  -6.695  1.00  0.00           H  
HETATM  126  H31 UNL     1      -1.352  -0.670  -5.596  1.00  0.00           H  
HETATM  127  H32 UNL     1      -0.854  -2.672  -7.093  1.00  0.00           H  
HETATM  128  H33 UNL     1      -2.338  -2.349   1.837  1.00  0.00           H  
HETATM  129  H34 UNL     1      -0.307  -3.516   3.204  1.00  0.00           H  
HETATM  130  H35 UNL     1      -0.755  -4.300   1.729  1.00  0.00           H  
HETATM  131  H36 UNL     1      -1.162  -0.233   2.664  1.00  0.00           H  
HETATM  132  H37 UNL     1       0.055  -1.249   3.319  1.00  0.00           H  
HETATM  133  H38 UNL     1      -2.806  -1.825   3.912  1.00  0.00           H  
HETATM  134  H39 UNL     1      -1.365  -2.633   4.551  1.00  0.00           H  
HETATM  135  H40 UNL     1      -0.984   1.246   4.320  1.00  0.00           H  
HETATM  136  H41 UNL     1      -2.159  -3.589  -1.938  1.00  0.00           H  
HETATM  137  H42 UNL     1      -1.690  -4.664  -3.893  1.00  0.00           H  
HETATM  138  H43 UNL     1      -0.155  -3.795  -3.961  1.00  0.00           H  
HETATM  139  H44 UNL     1      -0.752  -5.702  -0.900  1.00  0.00           H  
HETATM  140  H45 UNL     1      -1.729  -5.789  -2.319  1.00  0.00           H  
HETATM  141  H46 UNL     1       0.048  -5.779  -3.743  1.00  0.00           H  
HETATM  142  H47 UNL     1       1.234  -5.209  -2.572  1.00  0.00           H  
HETATM  143  H48 UNL     1       1.339  -8.866  -3.379  1.00  0.00           H  
HETATM  144  H49 UNL     1       1.738   0.355   2.326  1.00  0.00           H  
HETATM  145  H50 UNL     1       1.624  -2.581   2.378  1.00  0.00           H  
HETATM  146  H51 UNL     1       1.601  -4.679   2.392  1.00  0.00           H  
HETATM  147  H52 UNL     1       2.464  -4.900   1.001  1.00  0.00           H  
HETATM  148  H53 UNL     1       4.460  -2.664   1.338  1.00  0.00           H  
HETATM  149  H54 UNL     1       3.690  -1.189   1.887  1.00  0.00           H  
HETATM  150  H55 UNL     1       4.914  -1.896   3.626  1.00  0.00           H  
HETATM  151  H56 UNL     1       3.283  -2.420   4.139  1.00  0.00           H  
HETATM  152  H57 UNL     1       3.912  -4.898   5.391  1.00  0.00           H  
HETATM  153  H58 UNL     1       3.712  -2.962  -0.838  1.00  0.00           H  
HETATM  154  H59 UNL     1       4.391  -3.725  -2.667  1.00  0.00           H  
HETATM  155  H60 UNL     1       3.265  -2.732  -3.549  1.00  0.00           H  
HETATM  156  H61 UNL     1       4.981  -0.992  -0.219  1.00  0.00           H  
HETATM  157  H62 UNL     1       5.707  -2.043  -1.392  1.00  0.00           H  
HETATM  158  H63 UNL     1       4.538   0.738  -2.047  1.00  0.00           H  
HETATM  159  H64 UNL     1       6.148   0.250  -1.653  1.00  0.00           H  
HETATM  160  H65 UNL     1       6.269   1.556  -3.982  1.00  0.00           H  
HETATM  161  H66 UNL     1      -5.419  -0.438   1.093  1.00  0.00           H  
HETATM  162  H67 UNL     1      -6.737   0.729   2.766  1.00  0.00           H  
HETATM  163  H68 UNL     1       0.836   3.367   7.986  1.00  0.00           H  
CONECT    1    2   96   97
CONECT    2    3    3   95
CONECT    3    4
CONECT    4    5    5   92
CONECT    5    6
CONECT    6    7    7   98
CONECT    7    8   91
CONECT    8    9   99  100
CONECT    9   10  101
CONECT   10   11   11   90
CONECT   11   12  102
CONECT   12   13   13  103
CONECT   13   14   89
CONECT   14   15   15   16
CONECT   16   17   26
CONECT   17   18   18   19
CONECT   19   20   21  104
CONECT   20  105  106
CONECT   21   22  107  108
CONECT   22   23  109  110
CONECT   23   24   24   25
CONECT   25  111
CONECT   26   27   39   48
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   34  112
CONECT   33  113  114
CONECT   34   35  115  116
CONECT   35   36  117  118
CONECT   36   37   37   38
CONECT   38  119
CONECT   39   40   40   41
CONECT   41   42   43  120
CONECT   42  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46   46   47
CONECT   47  127
CONECT   48   49   58   67
CONECT   49   50   50   51
CONECT   51   52   53  128
CONECT   52  129  130
CONECT   53   54  131  132
CONECT   54   55  133  134
CONECT   55   56   56   57
CONECT   57  135
CONECT   58   59   59   60
CONECT   60   61   62  136
CONECT   61  137  138
CONECT   62   63  139  140
CONECT   63   64  141  142
CONECT   64   65   65   66
CONECT   66  143
CONECT   67   68   71   80
CONECT   68   69   69   70
CONECT   70  144
CONECT   71   72   72   73
CONECT   73   74   75  145
CONECT   74  146  147
CONECT   75   76  148  149
CONECT   76   77  150  151
CONECT   77   78   78   79
CONECT   79  152
CONECT   80   81   81   82
CONECT   82   83   84  153
CONECT   83  154  155
CONECT   84   85  156  157
CONECT   85   86  158  159
CONECT   86   87   87   88
CONECT   88  160
CONECT   89   90   90  161
CONECT   90  162
CONECT   91   92   92
CONECT   92   93
CONECT   93   94   94   95
CONECT   95  163
END
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SMILES for HMDB0006559 (Heptaglutamyl folic acid)

N[C@@H](CCC(O)=O)C(=O)OC(=O)C(N(C(=O)[C@@H](N)CCC(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)NC3=O)C=C1)(C(=O)[C@@H](N)CCC(O)=O)C(C(=O)[C@@H](N)CCC(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(C(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(=O)[C@@H](N)CCC(O)=O
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INCHI for HMDB0006559 (Heptaglutamyl folic acid)

InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Heptaglutamyl folateGenerator
(3S,9S)-3,9-Diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{n-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylateHMDB
Chemical FormulaC54H68N14O27
Average Molecular Weight1345.1953
Monoisotopic Molecular Weight1344.43783304
IUPAC Name(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid
Traditional Name(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CCC(O)=O)C(=O)OC(=O)C(N(C(=O)[C@@H](N)CCC(O)=O)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)NC3=O)C=C1)(C(=O)[C@@H](N)CCC(O)=O)C(C(=O)[C@@H](N)CCC(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(C(O)=O)(C(=O)[C@@H](N)CCC(O)=O)C(=O)[C@@H](N)CCC(O)=O
InChI Identifier
InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1
InChI KeyKNLHIYYNBQALAI-IMYKNWLQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Glutamic acid or derivatives
  • Hippuric acid or derivatives
  • Alpha-amino acid amide
  • Pterin
  • Gamma amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Pteridine
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Aniline or substituted anilines
  • Gamma-keto acid
  • Phenylalkylamine
  • Benzoyl
  • Beta-keto acid
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Pyrimidone
  • Amino fatty acid
  • Aminopyrimidine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Beta-hydroxy ketone
  • Gamma-aminoketone
  • Benzenoid
  • Keto acid
  • N-acyl-amine
  • Carboxylic acid imide, n-substituted
  • Pyrimidine
  • Pyrazine
  • Vinylogous amide
  • Heteroaromatic compound
  • Dicarboximide
  • Alpha-aminoketone
  • Carboxylic acid imide
  • Carboxylic acid anhydride
  • Amino acid
  • Amino acid or derivatives
  • Ketone
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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 Solubility0.56 g/LALOGPS
logP-2.9ALOGPS
logP-5.9ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.24ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count38ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area751.93 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity309.73 m³·mol⁻¹ChemAxon
Polarizability126.39 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]+359.04630932474
DeepCCS[M-H]-357.38630932474
DeepCCS[M-2H]-391.630932474
DeepCCS[M+Na]+365.20330932474

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, 2022.0.41 minutes32390414
Predicted by Siyang on May 30, 202215.2663 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.87 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid957.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid553.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid251.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid72.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid119.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid488.9 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 Acid482.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)2378.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid951.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid121.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1071.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid611.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1166.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1537.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1557.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 10V, Positive-QTOFsplash10-056r-0219000000-de96feac7a5f037e6ed72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 20V, Positive-QTOFsplash10-00ba-0965000000-ca787bcf51d16c5d692a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 40V, Positive-QTOFsplash10-00bj-2951000000-0143d67eac83321cfdc82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 10V, Negative-QTOFsplash10-004j-0973000000-6a9d143b843aaeb9b4012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 20V, Negative-QTOFsplash10-005a-1491000000-aa3e5825dbab41cff58e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 40V, Negative-QTOFsplash10-004j-2930000020-43433206d0ffd698903c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 10V, Positive-QTOFsplash10-0002-1955000000-875c6007b5432c3941052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 20V, Positive-QTOFsplash10-0002-2981000000-fba1b615c14ec92f71892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 40V, Positive-QTOFsplash10-0a4i-9321000100-d699b34d266341e303e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 10V, Negative-QTOFsplash10-053r-0396000000-fbc191fbd5e781163fb52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 20V, Negative-QTOFsplash10-053r-1192000000-0e58f643e6154a5d175c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptaglutamyl folic acid 40V, Negative-QTOFsplash10-00di-3695014001-c1771c0d6da0007fe40d2021-09-22Wishart 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 Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0076 (0.0038-0.0115) uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023971
KNApSAcK IDNot Available
Chemspider ID35016009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2304198
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477856
PDB IDNot Available
ChEBI ID89846
Food Biomarker OntologyNot Available
VMH ID7DHF
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. McNulty H, Pentieva K: Folate bioavailability. Proc Nutr Soc. 2004 Nov;63(4):529-36. [PubMed:15831124 ]
  2. Melse-Boonstra A, de Bree A, Verhoef P, Bjorke-Monsen AL, Verschuren WM: Dietary monoglutamate and polyglutamate folate are associated with plasma folate concentrations in Dutch men and women aged 20-65 years. J Nutr. 2002 Jun;132(6):1307-12. [PubMed:12042451 ]