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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:49:42 UTC

Update Date

2022-03-07 02:54:16 UTC

HMDB ID

HMDB0034899

Secondary Accession Numbers

HMDB34899

Metabolite Identification

Common Name

1,1'-Ethylidenebistryptophan

Description

1,1'-Ethylidenebistryptophan belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 1,1'-Ethylidenebistryptophan.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241220342D          

 32 35  0  0  0  0            999 V2000
   -2.0156    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0259692
     RDKit          3D
1,1'-Ethylidenebis(tryptophan)
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.6809    1.2976    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    0.1479    2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.0828    1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.1900    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -1.0297   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -2.1086   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.0209   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -1.8273   -3.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -1.2456   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.3079   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669   -0.4492   -2.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.2507   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.0443   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.3556   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    2.8763   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    2.1119   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.8110    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    0.2909    1.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3693    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    0.5086    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.6350   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.6411   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -1.6737   -1.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -0.4729   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.1613   -3.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.4489   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    0.5108    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6229    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.6024    3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.4692    4.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.3592    3.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.3787    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.9870    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.8634    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    2.0388    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7646    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -2.0883    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.0568   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -2.4159    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.1096   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2372   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.7762   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399    0.4382   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.6624   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    2.9207   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    3.8911   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    2.5586    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    0.3271   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.0299   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.4062   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.8928   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -2.4996   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3287   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.2445   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.7278    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    0.6869    3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.4481    5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.2546    4.2782 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 17  3  1  0
 32 18  1  0
 17 12  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END


  Mrv0541 02241220342D          

 32 35  0  0  0  0            999 V2000
   -2.0156    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034899

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
DETVQFQGSVEQBH-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O4

> <MOLECULAR_WEIGHT>
434.4876

> <EXACT_MASS>
434.19540534

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64462408895993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.5556303262712219

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.789725391912555

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1869672083971206

> <JCHEM_PKA_STRONGEST_BASIC>
9.690744670792416

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
119.8818

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)indol-1-yl]ethyl}indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259692
     RDKit          3D
1,1'-Ethylidenebis(tryptophan)
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.6809    1.2976    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    0.1479    2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.0828    1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.1900    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -1.0297   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -2.1086   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.0209   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -1.8273   -3.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -1.2456   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.3079   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669   -0.4492   -2.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.2507   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.0443   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.3556   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    2.8763   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    2.1119   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.8110    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    0.2909    1.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3693    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    0.5086    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.6350   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.6411   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -1.6737   -1.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -0.4729   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.1613   -3.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.4489   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    0.5108    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6229    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.6024    3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.4692    4.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.3592    3.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.3787    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.9870    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.8634    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    2.0388    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7646    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -2.0883    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.0568   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -2.4159    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.1096   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2372   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.7762   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399    0.4382   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.6624   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    2.9207   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    3.8911   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    2.5586    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    0.3271   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.0299   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.4062   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.8928   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -2.4996   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3287   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.2445   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.7278    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    0.6869    3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.4481    5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.2546    4.2782 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 17  3  1  0
 32 18  1  0
 17 12  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.762   0.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.993  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.489  -0.449   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.333   1.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.731   1.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.467  -2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.441  -3.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.935  -3.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.458  -1.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001   1.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.294   0.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.203  -0.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.734  -0.351   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.579  -1.927   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -8.642  -1.596   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.358   1.057   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.335   1.083   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.001   3.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.497  -0.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.006  -0.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.773   0.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.741   1.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.466  -1.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.943  -3.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.454  -3.389   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.485  -2.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.302   0.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.208  -0.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.739  -0.362   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.582  -1.927   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       8.363   1.047   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.642  -1.606   0.000  0.00  0.00           O+0
CONECT    1    2    5   11                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    1    4                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    3    8                                                       
CONECT   10    4   17   18                                                  
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   19   22                                                  
CONECT   18   10                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   17   21                                                       
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   20   25                                                       
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31   32                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0034899
HETATM    1  C1  UNL     1       0.020  -1.631  -3.295  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.009  -1.682  -1.781  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.203  -1.109  -1.229  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.793   0.045  -1.590  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.927   0.249  -0.833  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.890   1.364  -0.868  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.688   2.306   0.298  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.363   2.886   0.299  1.00  0.00           N  
HETATM    9  C7  UNL     1      -4.682   3.405   0.278  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.320   4.609   0.263  1.00  0.00           O  
HETATM   11  O2  UNL     1      -6.057   3.164   0.276  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.049  -0.824   0.037  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.961  -1.164   1.009  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.838  -2.316   1.741  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.747  -3.132   1.459  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.828  -2.798   0.485  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.954  -1.637  -0.250  1.00  0.00           C  
HETATM   18  N3  UNL     1       1.174  -1.036  -1.204  1.00  0.00           N  
HETATM   19  C14 UNL     1       1.283   0.177  -0.649  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.567   0.423  -0.215  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.091   1.644   0.449  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.273   1.391   1.928  1.00  0.00           C  
HETATM   23  N4  UNL     1       2.061   1.036   2.590  1.00  0.00           N  
HETATM   24  C18 UNL     1       3.881   2.565   2.590  1.00  0.00           C  
HETATM   25  O3  UNL     1       3.300   3.071   3.576  1.00  0.00           O  
HETATM   26  O4  UNL     1       5.070   3.130   2.160  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.292  -0.722  -0.527  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.631  -1.055  -0.330  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.036  -2.297  -0.766  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.178  -3.188  -1.372  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.865  -2.839  -1.556  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.401  -1.590  -1.132  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.033  -1.640  -3.654  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.558  -0.715  -3.608  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.498  -2.542  -3.695  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.073  -2.756  -1.493  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.472   0.755  -2.357  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.937   1.042  -0.921  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.679   1.953  -1.788  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.862   1.747   1.250  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.062   3.043   1.294  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.429   3.834  -0.134  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.678   3.532   1.007  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.792  -0.517   1.205  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.559  -2.591   2.514  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.619  -4.032   2.005  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.973  -3.428   0.257  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.441   0.855  -0.569  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.380   2.473   0.307  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.075   1.946   0.028  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.000   0.537   2.051  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.251   0.401   3.403  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.297   0.701   1.994  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.652   3.588   2.848  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.289  -0.342   0.147  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.068  -2.607  -0.638  1.00  0.00           H  
HETATM   57  H25 UNL     1       4.517  -4.172  -1.713  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.165  -3.513  -2.027  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   18   36
CONECT    3    4   17
CONECT    4    5    5   37
CONECT    5    6   12
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41   42
CONECT    9   10   10   11
CONECT   11   43
CONECT   12   13   13   17
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   18   19   32
CONECT   19   20   20   48
CONECT   20   21   27
CONECT   21   22   49   50
CONECT   22   23   24   51
CONECT   23   52   53
CONECT   24   25   25   26
CONECT   26   54
CONECT   27   28   28   32
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   57
CONECT   31   32   32   58
END

HMDB0259692
     RDKit          3D
1,1'-Ethylidenebis(tryptophan)
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.6809    1.2976    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    0.1479    2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.0828    1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.1900    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -1.0297   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -2.1086   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.0209   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -1.8273   -3.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -1.2456   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326   -1.3079   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669   -0.4492   -2.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.2507   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.0443   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    2.3556   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    2.8763   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    2.1119   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.8110    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    0.2909    1.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3693    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    0.5086    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.6350   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.6411   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -1.6737   -1.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -0.4729   -2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.1613   -3.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.4489   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    0.5108    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6229    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.6024    3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.4692    4.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.3592    3.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    0.3787    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.9870    4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.8634    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    2.0388    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7646    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -2.0883    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.0568   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -2.4159    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.1096   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.2372   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -1.7762   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399    0.4382   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.6624   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    2.9207   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    3.8911   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    2.5586    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    0.3271   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.0299   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.4062   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.8928   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -2.4996   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3287   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.2445   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.7278    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    0.6869    3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.4481    5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.2546    4.2782 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 17  3  1  0
 32 18  1  0
 17 12  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1'-Ethylidenebis(tryptophan)	HMDB
1,1'-Ethylidenebis-L-tryptophan	HMDB
1,1-Di-1-tryptophylethane	HMDB
EBT	HMDB
Peak 97	HMDB
Peak e	HMDB
2-Amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₂₄H₂₆N₄O₄

Average Molecular Weight

434.4876

Monoisotopic Molecular Weight

434.19540534

IUPAC Name

2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)indol-1-yl]ethyl}indol-3-yl)propanoic acid

CAS Registry Number

132685-02-0

SMILES

CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)

InChI Key

DETVQFQGSVEQBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid
Alpha-amino acid or derivatives
N-alkylindole
3-alkylindole
Indole
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-1.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	119.88 m³·mol⁻¹	ChemAxon
Polarizability	45.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.895	31661259
DarkChem	[M-H]-	196.727	31661259
DeepCCS	[M+H]+	196.322	30932474
DeepCCS	[M-H]-	193.926	30932474
DeepCCS	[M-2H]-	227.045	30932474
DeepCCS	[M+Na]+	202.237	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.2	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	202.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Ethylidenebistryptophan	CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2	5410.0	Standard polar	33892256
1,1'-Ethylidenebistryptophan	CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2	3279.4	Standard non polar	33892256
1,1'-Ethylidenebistryptophan	CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2	3927.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Ethylidenebistryptophan,1TMS,isomer #1	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	4026.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,1TMS,isomer #2	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21	4084.4	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TMS,isomer #1	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3901.0	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TMS,isomer #2	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21	3932.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TMS,isomer #3	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3926.6	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TMS,isomer #4	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21	3999.7	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TMS,isomer #5	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4136.4	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #1	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3847.3	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #1	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3648.0	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #2	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3871.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #2	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3742.1	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #3	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4029.7	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #3	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3784.1	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #4	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4069.3	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #4	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3759.9	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #5	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4084.7	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TMS,isomer #5	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3866.5	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #1	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3810.4	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #1	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21	3742.0	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #2	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4022.3	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #2	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3762.7	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #3	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4007.9	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #3	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3859.3	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #4	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4037.0	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #4	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3851.4	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #5	CC(N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4211.7	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TMS,isomer #5	CC(N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3975.4	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,5TMS,isomer #1	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3994.1	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,5TMS,isomer #1	CC(N1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3850.5	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,5TMS,isomer #2	CC(N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4194.0	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,5TMS,isomer #2	CC(N1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3958.9	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,6TMS,isomer #1	CC(N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	4195.5	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,6TMS,isomer #1	CC(N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21	3957.0	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,1TBDMS,isomer #1	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4341.5	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,1TBDMS,isomer #2	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21	4334.4	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TBDMS,isomer #1	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4431.0	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TBDMS,isomer #2	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21	4463.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TBDMS,isomer #3	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4434.4	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TBDMS,isomer #4	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21	4466.3	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,2TBDMS,isomer #5	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4663.0	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #1	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4489.4	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #1	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4192.1	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #2	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4495.9	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #2	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4290.3	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #3	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4786.5	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #3	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4263.5	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #4	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4784.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #4	CC(N1C=C(CC(N)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4260.4	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #5	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4822.3	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,3TBDMS,isomer #5	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4357.9	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #1	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4524.6	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #1	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4407.9	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #2	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4849.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #2	CC(N1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4393.5	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #3	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4865.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #3	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4482.8	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #4	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4885.3	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #4	CC(N1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C2=CC=CC=C21)N1C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4491.2	Standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #5	CC(N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	5127.8	Semi standard non polar	33892256
1,1'-Ethylidenebistryptophan,4TBDMS,isomer #5	CC(N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21)N1C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	4542.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3419100000-69e6072c5fb82b817fa7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (2 TMS) - 70eV, Positive	splash10-03kl-9612640000-95b8d0d6b567a5050e2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Ethylidenebistryptophan GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 10V, Positive-QTOF	splash10-000i-0009500000-de8bc9c964f5c56d4936	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 20V, Positive-QTOF	splash10-01w3-0009000000-68f80261378a99833732	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 40V, Positive-QTOF	splash10-03dr-0149000000-8dc34a8b466b1b13deea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 10V, Negative-QTOF	splash10-001i-2001900000-7527de2b3b9600082df5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 20V, Negative-QTOF	splash10-00di-9004400000-6ff326d10d81b6de6d4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 40V, Negative-QTOF	splash10-00di-9002000000-8f3156c2f00f0235e897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 10V, Negative-QTOF	splash10-0100-0129400000-b3a5c1d07161086bcb08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 20V, Negative-QTOF	splash10-05fr-9243000000-c9eb8b6bedfd32a5e4bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 40V, Negative-QTOF	splash10-00xr-2892000000-170b9a0e50fac6c58845	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 10V, Positive-QTOF	splash10-0019-0493300000-4d2421fce1ff8cd57f40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 20V, Positive-QTOF	splash10-01qi-0791000000-4bf4ac20cdad24324db9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Ethylidenebistryptophan 40V, Positive-QTOF	splash10-0540-1902000000-978891fc7ebbca7807a6	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013476

KNApSAcK ID

Not Available

Chemspider ID

3128372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3905118

PDB ID

Not Available

ChEBI ID

172675

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,1'-Ethylidenebistryptophan (HMDB0034899)

MOL for HMDB0034899 (1,1'-Ethylidenebistryptophan)

3D MOL for HMDB0034899 (1,1'-Ethylidenebistryptophan)

3D SDF for HMDB0034899 (1,1'-Ethylidenebistryptophan)

3D-SDF for HMDB0034899 (1,1'-Ethylidenebistryptophan)

PDB for HMDB0034899 (1,1'-Ethylidenebistryptophan)

3D PDB for HMDB0034899 (1,1'-Ethylidenebistryptophan)

SMILES for HMDB0034899 (1,1'-Ethylidenebistryptophan)

INCHI for HMDB0034899 (1,1'-Ethylidenebistryptophan)

Structure for HMDB0034899 (1,1'-Ethylidenebistryptophan)

3D Structure for HMDB0034899 (1,1'-Ethylidenebistryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra