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Showing metabocard for 2-Furoyl-LIGRLO-amide (HMDB0245135)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:14:13 UTC
Update Date2021-09-26 22:53:25 UTC
HMDB IDHMDB0245135
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Furoyl-LIGRLO-amide
Description2-Furoyl-LIGRLO-amide, also known as par2-ap peptide or par2-activating peptide, 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. Based on a literature review a significant number of articles have been published on 2-Furoyl-LIGRLO-amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-furoyl-ligrlo-amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Furoyl-LIGRLO-amide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245135 (2-Furoyl-LIGRLO-amide)


  Mrv1652309112100142D          

 55 55  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0245135 (2-Furoyl-LIGRLO-amide)

HMDB0245135
     RDKit          3D
2-Furoyl-LIGRLO-amide
118118  0  0  0  0  0  0  0  0999 V2000
    3.5554   -2.5074   -3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -1.6522   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.1527   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.3503   -2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.1400   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.2012    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    1.5138    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3584   -0.2182   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8499    6.0765   -1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.7450    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2585   -0.5557    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54118  1  0
M  END
Download

3D SDF for HMDB0245135 (2-Furoyl-LIGRLO-amide)


  Mrv1652309112100142D          

 55 55  0  0  0  0            999 V2000
   23.0902  -13.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0902  -12.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3757  -11.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6613  -12.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3757  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6613  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6613   -9.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9468  -11.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2323  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5178  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5178  -11.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8034  -10.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0889  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0889  -11.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3744  -12.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3744  -13.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600  -13.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600  -14.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455  -14.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3744  -14.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3744  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3744   -9.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600  -11.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9455   -9.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310   -9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166   -9.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310   -8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310  -11.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166  -10.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8021  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0876  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3731  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442  -11.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8021  -11.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0876  -12.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0902  -10.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047  -11.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5191  -10.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5191   -9.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047   -9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0902   -9.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047   -8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2336  -11.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9481   -9.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6626  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4162  -10.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9683  -11.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5558  -12.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7488  -11.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245135

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H63N11O8/c1-7-22(6)29(47-33(52)26(18-21(4)5)46-34(53)27-13-10-16-55-27)35(54)42-19-28(48)43-24(12-9-15-41-36(39)40)31(50)45-25(17-20(2)3)32(51)44-23(30(38)49)11-8-14-37/h10,13,16,20-26,29H,7-9,11-12,14-15,17-19,37H2,1-6H3,(H2,38,49)(H,42,54)(H,43,48)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,39,40,41)

> <INCHI_KEY>
OSKIRYSKGDEIOG-UHFFFAOYSA-N

> <FORMULA>
C36H63N11O8

> <MOLECULAR_WEIGHT>
777.969

> <EXACT_MASS>
777.486108033

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.88020821721359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[1-({1-[(4-amino-1-carbamoylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}methyl)-2-{2-[(furan-2-yl)formamido]-4-methylpentanamido}-3-methylpentanamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-1.9092259915219014

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.071059054467772

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.684553325355832

> <JCHEM_PKA_STRONGEST_BASIC>
10.832778364808677

> <JCHEM_POLAR_SURFACE_AREA>
321.24999999999994

> <JCHEM_REFRACTIVITY>
203.60580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({[1-({1-[(4-amino-1-carbamoylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}methyl)-2-[2-(furan-2-ylformamido)-4-methylpentanamido]-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245135 (2-Furoyl-LIGRLO-amide)

HMDB0245135
     RDKit          3D
2-Furoyl-LIGRLO-amide
118118  0  0  0  0  0  0  0  0999 V2000
    3.5554   -2.5074   -3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -1.6522   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.1527   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.3503   -2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.1400   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    0.2012    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    1.5138    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    2.4651   -0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    1.7531    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    0.8343   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    0.9347    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    0.5789    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3584   -0.2182   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434    3.1315    0.6238 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    3.8878   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    3.3532   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    5.2999   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952    6.0538    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    7.3304   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416    7.2818   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499    6.0765   -1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.7450    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.9901    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -1.0717    0.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -1.6638    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -2.0169    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328   -2.5512    2.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2063   -2.2055   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6020   -5.5808    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -6.8597    1.4481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -7.8316    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1627   -1.1396   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.2014   -1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -1.1073   -0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.1118   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -0.6516   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4686   -1.5674    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8032   -1.9538   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -1.0215    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    1.0853    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    1.4364    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698    1.8821    0.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707    3.0761    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    4.0048    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7821    4.5321    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198    5.3370   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    5.8226   -1.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922    2.6801    3.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    3.6938    4.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360    1.5052    3.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -3.1543   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.8753   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -3.1676   -3.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.8555   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -2.3949   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -1.9923   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -1.0508   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    0.3238   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.1712   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.7589   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -0.6480    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    1.4459    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2224    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    1.0260   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752    1.9087    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3506    1.4218    2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448   -0.2427    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771    0.1644    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585   -0.5557    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350   -1.0825   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -0.0126   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957    3.6192    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718    5.7320    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    8.1376    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    8.1463   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.8149   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -2.5672    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.9800    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.3698   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -2.7683   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -3.5395    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -3.0433    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -4.5307    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -4.9416   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -5.1184    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -5.7109    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -9.7836    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -9.1531    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -7.8359   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -7.6396   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -1.8745    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715    0.3622   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7516   -1.1549   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900    0.2113   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9197   -2.5558    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450   -2.4628   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3183   -0.9673   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4605   -2.4857    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5095   -0.1921    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876   -0.7821    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2686   -1.8802    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957    1.6496    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    3.5902    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5727    3.4610    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5695    4.8944    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7356    5.1128    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963    3.6451   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    4.6759   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    6.2008    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205    6.7881   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9298    5.8803   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    3.8684    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    4.2571    4.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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  9 14  1  0
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 19 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  2  0
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 26 27  2  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 36  1  0
 29 37  1  0
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 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 54117  1  0
 54118  1  0
M  END
Download

PDB for HMDB0245135 (2-Furoyl-LIGRLO-amide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      43.102 -24.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.102 -22.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.768 -22.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.434 -22.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.768 -20.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.434 -19.789   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      40.434 -18.249   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      39.101 -20.559   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      37.767 -19.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.433 -20.559   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.433 -22.099   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      35.100 -19.789   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      33.766 -20.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.766 -22.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.432 -22.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.432 -24.409   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      31.099 -25.179   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      31.099 -26.719   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      29.765 -27.489   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      32.432 -27.489   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      32.432 -19.789   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      32.432 -18.249   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      31.099 -20.559   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      29.765 -19.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.765 -18.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.431 -17.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.098 -18.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.431 -15.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.431 -20.559   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.431 -22.099   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      27.098 -19.789   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      25.764 -20.559   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.430 -19.789   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.097 -20.559   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.763 -19.789   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      20.429 -20.559   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.764 -22.099   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.430 -22.869   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      27.098 -22.869   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      43.102 -19.789   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      44.435 -20.559   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      44.435 -22.099   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      45.769 -19.789   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.769 -18.249   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.435 -17.479   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.102 -18.249   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.435 -15.939   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      47.103 -20.559   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      48.436 -19.789   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      48.436 -18.249   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      49.770 -20.559   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      51.177 -19.932   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.207 -21.077   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.437 -22.410   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      49.931 -22.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END
Download

3D PDB for HMDB0245135 (2-Furoyl-LIGRLO-amide)

COMPND    HMDB0245135
HETATM    1  C1  UNL     1       3.555  -2.507  -3.501  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.063  -1.652  -2.305  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.284  -1.153  -1.636  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.059  -0.350  -2.719  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.057  -0.140  -0.514  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.387   0.201   0.028  1.00  0.00           N  
HETATM    7  C6  UNL     1       5.892   1.514   0.094  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.195   2.465  -0.312  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.275   1.753   0.657  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.191   0.834  -0.078  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.646   0.935   0.358  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.683   0.579   1.834  1.00  0.00           C  
HETATM   13  C11 UNL     1      10.358  -0.218  -0.361  1.00  0.00           C  
HETATM   14  N2  UNL     1       7.643   3.131   0.624  1.00  0.00           N  
HETATM   15  C12 UNL     1       7.552   3.888  -0.567  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.151   3.353  -1.627  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.919   5.300  -0.585  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.395   6.054   0.479  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.603   7.330  -0.009  1.00  0.00           C  
HETATM   20  C16 UNL     1       8.242   7.282  -1.342  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.850   6.076  -1.627  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.258  -0.745   0.545  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.829  -0.990   1.664  1.00  0.00           O  
HETATM   24  N3  UNL     1       1.869  -1.072   0.386  1.00  0.00           N  
HETATM   25  C18 UNL     1       1.219  -1.664   1.494  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.191  -2.017   1.212  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.833  -2.551   2.201  1.00  0.00           O  
HETATM   28  N4  UNL     1      -0.869  -1.834   0.006  1.00  0.00           N  
HETATM   29  C20 UNL     1      -2.206  -2.205  -0.257  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.728  -3.294   0.636  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.968  -4.586   0.497  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.602  -5.581   1.460  1.00  0.00           C  
HETATM   33  N5  UNL     1      -1.978  -6.860   1.448  1.00  0.00           N  
HETATM   34  C24 UNL     1      -2.147  -7.832   0.665  1.00  0.00           C  
HETATM   35  N6  UNL     1      -1.404  -9.027   0.846  1.00  0.00           N  
HETATM   36  N7  UNL     1      -3.068  -7.764  -0.404  1.00  0.00           N  
HETATM   37  C25 UNL     1      -3.163  -1.140  -0.573  1.00  0.00           C  
HETATM   38  O6  UNL     1      -2.778  -0.201  -1.332  1.00  0.00           O  
HETATM   39  N8  UNL     1      -4.482  -1.107  -0.076  1.00  0.00           N  
HETATM   40  C26 UNL     1      -5.466  -0.112  -0.369  1.00  0.00           C  
HETATM   41  C27 UNL     1      -6.784  -0.652  -0.763  1.00  0.00           C  
HETATM   42  C28 UNL     1      -7.469  -1.567   0.182  1.00  0.00           C  
HETATM   43  C29 UNL     1      -8.803  -1.954  -0.476  1.00  0.00           C  
HETATM   44  C30 UNL     1      -7.795  -1.022   1.539  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.452   1.085   0.482  1.00  0.00           C  
HETATM   46  O7  UNL     1      -4.338   1.436   0.968  1.00  0.00           O  
HETATM   47  N9  UNL     1      -6.570   1.882   0.805  1.00  0.00           N  
HETATM   48  C32 UNL     1      -6.471   3.076   1.632  1.00  0.00           C  
HETATM   49  C33 UNL     1      -7.608   4.005   1.413  1.00  0.00           C  
HETATM   50  C34 UNL     1      -7.782   4.532   0.025  1.00  0.00           C  
HETATM   51  C35 UNL     1      -6.620   5.337  -0.489  1.00  0.00           C  
HETATM   52  N10 UNL     1      -6.871   5.823  -1.845  1.00  0.00           N  
HETATM   53  C36 UNL     1      -6.492   2.680   3.086  1.00  0.00           C  
HETATM   54  N11 UNL     1      -6.464   3.694   4.105  1.00  0.00           N  
HETATM   55  O8  UNL     1      -6.536   1.505   3.501  1.00  0.00           O  
HETATM   56  H1  UNL     1       4.394  -3.154  -3.184  1.00  0.00           H  
HETATM   57  H2  UNL     1       3.904  -1.875  -4.332  1.00  0.00           H  
HETATM   58  H3  UNL     1       2.722  -3.168  -3.813  1.00  0.00           H  
HETATM   59  H4  UNL     1       2.450  -0.855  -2.712  1.00  0.00           H  
HETATM   60  H5  UNL     1       2.516  -2.395  -1.663  1.00  0.00           H  
HETATM   61  H6  UNL     1       4.901  -1.992  -1.278  1.00  0.00           H  
HETATM   62  H7  UNL     1       5.527  -1.051  -3.427  1.00  0.00           H  
HETATM   63  H8  UNL     1       4.335   0.324  -3.198  1.00  0.00           H  
HETATM   64  H9  UNL     1       5.863   0.171  -2.157  1.00  0.00           H  
HETATM   65  H10 UNL     1       3.584   0.759  -0.887  1.00  0.00           H  
HETATM   66  H11 UNL     1       5.917  -0.648   0.364  1.00  0.00           H  
HETATM   67  H12 UNL     1       7.161   1.446   1.736  1.00  0.00           H  
HETATM   68  H13 UNL     1       7.865  -0.222   0.154  1.00  0.00           H  
HETATM   69  H14 UNL     1       8.096   1.026  -1.148  1.00  0.00           H  
HETATM   70  H15 UNL     1      10.075   1.909   0.128  1.00  0.00           H  
HETATM   71  H16 UNL     1       9.351   1.422   2.467  1.00  0.00           H  
HETATM   72  H17 UNL     1       8.945  -0.243   1.971  1.00  0.00           H  
HETATM   73  H18 UNL     1      10.677   0.164   2.124  1.00  0.00           H  
HETATM   74  H19 UNL     1      11.259  -0.556   0.154  1.00  0.00           H  
HETATM   75  H20 UNL     1       9.635  -1.082  -0.309  1.00  0.00           H  
HETATM   76  H21 UNL     1      10.478  -0.013  -1.434  1.00  0.00           H  
HETATM   77  H22 UNL     1       7.996   3.619   1.486  1.00  0.00           H  
HETATM   78  H23 UNL     1       8.572   5.732   1.476  1.00  0.00           H  
HETATM   79  H24 UNL     1       8.973   8.138   0.587  1.00  0.00           H  
HETATM   80  H25 UNL     1       8.292   8.146  -2.019  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.453  -0.815  -0.526  1.00  0.00           H  
HETATM   82  H27 UNL     1       1.808  -2.567   1.794  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.212  -0.980   2.380  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.351  -1.370  -0.810  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.118  -2.768  -1.315  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.775  -3.540   0.245  1.00  0.00           H  
HETATM   87  H32 UNL     1      -2.887  -3.043   1.675  1.00  0.00           H  
HETATM   88  H33 UNL     1      -0.886  -4.531   0.587  1.00  0.00           H  
HETATM   89  H34 UNL     1      -2.204  -4.942  -0.554  1.00  0.00           H  
HETATM   90  H35 UNL     1      -2.635  -5.118   2.456  1.00  0.00           H  
HETATM   91  H36 UNL     1      -3.652  -5.711   1.052  1.00  0.00           H  
HETATM   92  H37 UNL     1      -1.902  -9.784   1.401  1.00  0.00           H  
HETATM   93  H38 UNL     1      -0.440  -9.153   0.459  1.00  0.00           H  
HETATM   94  H39 UNL     1      -2.751  -7.836  -1.388  1.00  0.00           H  
HETATM   95  H40 UNL     1      -4.096  -7.640  -0.246  1.00  0.00           H  
HETATM   96  H41 UNL     1      -4.779  -1.874   0.569  1.00  0.00           H  
HETATM   97  H42 UNL     1      -5.071   0.362  -1.395  1.00  0.00           H  
HETATM   98  H43 UNL     1      -6.752  -1.155  -1.784  1.00  0.00           H  
HETATM   99  H44 UNL     1      -7.490   0.211  -0.954  1.00  0.00           H  
HETATM  100  H45 UNL     1      -6.920  -2.556   0.282  1.00  0.00           H  
HETATM  101  H46 UNL     1      -8.645  -2.463  -1.430  1.00  0.00           H  
HETATM  102  H47 UNL     1      -9.318  -0.967  -0.659  1.00  0.00           H  
HETATM  103  H48 UNL     1      -9.461  -2.486   0.240  1.00  0.00           H  
HETATM  104  H49 UNL     1      -8.510  -0.192   1.427  1.00  0.00           H  
HETATM  105  H50 UNL     1      -6.888  -0.782   2.130  1.00  0.00           H  
HETATM  106  H51 UNL     1      -8.269  -1.880   2.111  1.00  0.00           H  
HETATM  107  H52 UNL     1      -7.496   1.650   0.453  1.00  0.00           H  
HETATM  108  H53 UNL     1      -5.489   3.590   1.509  1.00  0.00           H  
HETATM  109  H54 UNL     1      -8.573   3.461   1.660  1.00  0.00           H  
HETATM  110  H55 UNL     1      -7.570   4.894   2.089  1.00  0.00           H  
HETATM  111  H56 UNL     1      -8.736   5.113   0.009  1.00  0.00           H  
HETATM  112  H57 UNL     1      -7.996   3.645  -0.633  1.00  0.00           H  
HETATM  113  H58 UNL     1      -5.716   4.676  -0.566  1.00  0.00           H  
HETATM  114  H59 UNL     1      -6.467   6.201   0.187  1.00  0.00           H  
HETATM  115  H60 UNL     1      -6.521   6.788  -2.006  1.00  0.00           H  
HETATM  116  H61 UNL     1      -7.930   5.880  -1.939  1.00  0.00           H  
HETATM  117  H62 UNL     1      -5.592   3.868   4.622  1.00  0.00           H  
HETATM  118  H63 UNL     1      -7.314   4.257   4.331  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    5   61
CONECT    4   62   63   64
CONECT    5    6   22   65
CONECT    6    7   66
CONECT    7    8    8    9
CONECT    9   10   14   67
CONECT   10   11   68   69
CONECT   11   12   13   70
CONECT   12   71   72   73
CONECT   13   74   75   76
CONECT   14   15   77
CONECT   15   16   16   17
CONECT   17   18   18   21
CONECT   18   19   78
CONECT   19   20   20   79
CONECT   20   21   80
CONECT   22   23   23   24
CONECT   24   25   81
CONECT   25   26   82   83
CONECT   26   27   27   28
CONECT   28   29   84
CONECT   29   30   37   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   34
CONECT   34   35   36
CONECT   35   92   93
CONECT   36   94   95
CONECT   37   38   38   39
CONECT   39   40   96
CONECT   40   41   45   97
CONECT   41   42   98   99
CONECT   42   43   44  100
CONECT   43  101  102  103
CONECT   44  104  105  106
CONECT   45   46   46   47
CONECT   47   48  107
CONECT   48   49   53  108
CONECT   49   50  109  110
CONECT   50   51  111  112
CONECT   51   52  113  114
CONECT   52  115  116
CONECT   53   54   55   55
CONECT   54  117  118
END
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SMILES for HMDB0245135 (2-Furoyl-LIGRLO-amide)

CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O
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INCHI for HMDB0245135 (2-Furoyl-LIGRLO-amide)

InChI=1S/C36H63N11O8/c1-7-22(6)29(47-33(52)26(18-21(4)5)46-34(53)27-13-10-16-55-27)35(54)42-19-28(48)43-24(12-9-15-41-36(39)40)31(50)45-25(17-20(2)3)32(51)44-23(30(38)49)11-8-14-37/h10,13,16,20-26,29H,7-9,11-12,14-15,17-19,37H2,1-6H3,(H2,38,49)(H,42,54)(H,43,48)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,39,40,41)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Furoyl-leucyl-isoleucyl-glycyl-arginyl-leucyl-amideHMDB
PAR2-ap peptideHMDB
PAR2-activating peptideHMDB
Chemical FormulaC36H63N11O8
Average Molecular Weight777.969
Monoisotopic Molecular Weight777.486108033
IUPAC NameN-({[1-({1-[(4-amino-1-carbamoylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}methyl)-2-{2-[(furan-2-yl)formamido]-4-methylpentanamido}-3-methylpentanamide
Traditional NameN-({[1-({1-[(4-amino-1-carbamoylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}methyl)-2-[2-(furan-2-ylformamido)-4-methylpentanamido]-3-methylpentanamide
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O
InChI Identifier
InChI=1S/C36H63N11O8/c1-7-22(6)29(47-33(52)26(18-21(4)5)46-34(53)27-13-10-16-55-27)35(54)42-19-28(48)43-24(12-9-15-41-36(39)40)31(50)45-25(17-20(2)3)32(51)44-23(30(38)49)11-8-14-37/h10,13,16,20-26,29H,7-9,11-12,14-15,17-19,37H2,1-6H3,(H2,38,49)(H,42,54)(H,43,48)(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,39,40,41)
InChI KeyOSKIRYSKGDEIOG-UHFFFAOYSA-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
  • 2-heteroaryl carboxamide
  • Furoic acid or derivatives
  • Furan
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary amine
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.48ALOGPS
logP-1.9ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area321.25 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity203.61 m³·mol⁻¹ChemAxon
Polarizability84.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+281.630932474
DeepCCS[M-H]-279.72630932474
DeepCCS[M-2H]-312.96730932474
DeepCCS[M+Na]+287.3430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.1273 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.06 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1460.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid140.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid188.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid157.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid110.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid392.3 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 Acid423.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1005.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid898.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid499.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1211.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate313.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA743.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water75.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Furoyl-LIGRLO-amideCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O5420.4Standard polar33892256
2-Furoyl-LIGRLO-amideCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O4447.3Standard non polar33892256
2-Furoyl-LIGRLO-amideCCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O6200.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Furoyl-LIGRLO-amide,1TMS,isomer #1CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O6236.2Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #1CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O5022.4Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #1CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O12188.9Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN[Si](C)(C)C)C(N)=O6246.9Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN[Si](C)(C)C)C(N)=O5113.6Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN[Si](C)(C)C)C(N)=O12070.1Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N[Si](C)(C)C6079.5Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N[Si](C)(C)C5102.2Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N[Si](C)(C)C11977.6Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)N(C(=O)C(CC(C)C)NC(=O)C1=CC=CO1)[Si](C)(C)C5961.6Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)N(C(=O)C(CC(C)C)NC(=O)C1=CC=CO1)[Si](C)(C)C5011.9Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)N(C(=O)C(CC(C)C)NC(=O)C1=CC=CO1)[Si](C)(C)C12285.8Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O5986.4Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O4956.8Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O12284.7Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C6050.6Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C5046.8Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C12279.6Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C5972.4Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C5058.0Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C12326.8Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C5979.9Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C5006.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C12295.0Standard polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N(C(CCCN)C(N)=O)[Si](C)(C)C5958.4Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N(C(CCCN)C(N)=O)[Si](C)(C)C5024.4Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N(C(CCCN)C(N)=O)[Si](C)(C)C12250.4Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #1CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O6429.1Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #1CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O5121.9Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #1CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O11864.7Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN[Si](C)(C)C(C)(C)C)C(N)=O6457.4Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN[Si](C)(C)C(C)(C)C)C(N)=O5231.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #2CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN[Si](C)(C)C(C)(C)C)C(N)=O11810.3Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N[Si](C)(C)C(C)(C)C6283.3Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N[Si](C)(C)C(C)(C)C5220.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #3CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N[Si](C)(C)C(C)(C)C11684.0Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)N(C(=O)C(CC(C)C)NC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C6207.4Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)N(C(=O)C(CC(C)C)NC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C5132.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #4CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)N(C(=O)C(CC(C)C)NC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C12018.9Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O6234.4Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O5078.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #5CCC(C)C(NC(=O)C(CC(C)C)N(C(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O12033.8Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C6279.5Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C5171.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #6CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C12023.6Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C6218.0Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C5168.3Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #7CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C12052.7Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C6227.7Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C5128.5Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #8CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)NC(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C12026.7Standard polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N(C(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C6200.0Semi standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N(C(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C5144.0Standard non polar33892256
2-Furoyl-LIGRLO-amide,1TBDMS,isomer #9CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N(C(CCCN)C(N)=O)[Si](C)(C)C(C)(C)C11991.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoyl-LIGRLO-amide 10V, Positive-QTOFsplash10-01t9-1320120900-cd3f8d71db4c79cff8d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoyl-LIGRLO-amide 20V, Positive-QTOFsplash10-01pk-9821510100-cb00216b8829070036972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoyl-LIGRLO-amide 40V, Positive-QTOFsplash10-0002-9100000000-f53ffc30fe5ab584f3bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoyl-LIGRLO-amide 10V, Negative-QTOFsplash10-004i-5011000900-ef3c61438c97bfc56c1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoyl-LIGRLO-amide 20V, Negative-QTOFsplash10-00kf-9202161500-05ff83ec1e538342220a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoyl-LIGRLO-amide 40V, Negative-QTOFsplash10-014l-9201121100-77bf5f5ef192a37546bb2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85131417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]