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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:03 UTC

HMDB ID

HMDB0015631

Secondary Accession Numbers

HMDB15631

Metabolite Identification

Common Name

Alvimopan

Description

Alvimopan, also known as entereg, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Alvimopan is a drug which is used to accelerate the time to upper and lower gastrointestinal recovery following partial large or small bowel resection surgery with primary anastomosis. also investigated for use in the treatment of pain (acute or chronic). Alvimopan is a very strong basic compound (based on its pKa). In humans, alvimopan is involved in alvimopan action pathway. Alvimopan is indicated in people to avoid postoperative ileus following partial large or small bowel resection with primary anastomosis. Unlike methylnaltrexone (another peripherally acting μ-receptor antagonist) that bears a quaternary amine, alvimopan owes its selectivity for peripheral receptors to its kinetics. Gut metabolism produces an active metabolite with no clinically significant contribution to drug effect. Therefore, no interactions are expected with hepatically metabolized drugs. Alvimopan is substrate for P-glycoprotein.

Structure

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


  Mrv0541 02231218162D          

 31 33  0  0  1  0            999 V2000
    5.5541    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3166    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0015631
     RDKit          3D
Alvimopan
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.8689    1.4037    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    0.1019    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7376    0.2801   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.9207   -0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.0231   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.8802    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7445   -0.9937   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.0118   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    1.2800   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.1686   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.8375   -3.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.5517   -3.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.3022   -2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    0.1360    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.0874    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    0.1008    2.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.0510    3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.9978    4.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.2162    4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    1.9062    5.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.9615   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.0785    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -0.8061    0.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4433   -1.2134    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -0.2261   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.7042   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.1362   -2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9372   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.4321   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.5283   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.8619    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    2.1969    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.8474    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.3560    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.4684    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4093   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2297   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -2.0174   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -0.2229   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -1.8841    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.9048    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.0331   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.6429   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    3.1915   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    2.5144   -4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.2925   -4.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.3079   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -0.6338    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.9203    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    2.0619    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.5525    6.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.8705   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.9261   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.5892    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.8029   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -2.0518    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -0.3982    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.5632    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -1.5576   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -0.5399   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    1.3672   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    2.4438    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.3396    1.1139 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 23  2  1  0
 31 25  1  0
 13  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
M  END


  Mrv0541 02231218162D          

 31 33  0  0  1  0            999 V2000
    5.5541    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3166    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015631

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1

> <INCHI_KEY>
UPNUIXSCZBYVBB-JVFUWBCBSA-N

> <FORMULA>
C25H32N2O4

> <MOLECULAR_WEIGHT>
424.5326

> <EXACT_MASS>
424.236207522

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.77327562863968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.8221535913906884

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.747830001391664

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7093873384880482

> <JCHEM_PKA_STRONGEST_BASIC>
10.664563055671838

> <JCHEM_POLAR_SURFACE_AREA>
89.86999999999999

> <JCHEM_REFRACTIVITY>
120.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alvimopan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015631
     RDKit          3D
Alvimopan
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.8689    1.4037    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    0.1019    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7376    0.2801   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.9207   -0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.0231   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.8802    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7445   -0.9937   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.0118   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    1.2800   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.1686   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.8375   -3.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.5517   -3.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.3022   -2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    0.1360    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.0874    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    0.1008    2.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.0510    3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.9978    4.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.2162    4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    1.9062    5.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.9615   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.0785    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -0.8061    0.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4433   -1.2134    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -0.2261   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.7042   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.1362   -2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9372   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.4321   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.5283   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.8619    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    2.1969    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.8474    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.3560    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.4684    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4093   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2297   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -2.0174   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -0.2229   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -1.8841    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.9048    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.0331   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.6429   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    3.1915   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    2.5144   -4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.2925   -4.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.3079   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -0.6338    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.9203    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    2.0619    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.5525    6.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.8705   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.9261   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.5892    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.8029   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -2.0518    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -0.3982    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.5632    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -1.5576   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -0.5399   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    1.3672   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    2.4438    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.3396    1.1139 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 23  2  1  0
 31 25  1  0
 13  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.368   6.681   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415  -3.687   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.414  -7.537   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -5.227   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       5.748   0.933   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.748  -3.687   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.748   4.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   3.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   3.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   1.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   1.703   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.518   5.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.977   5.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   4.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.748  -0.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081  -1.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.058   5.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748   6.681   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.415  -0.607   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.081  -2.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.828   6.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.518   8.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.058   8.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.748  -1.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.082  -0.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.748  -2.917   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.748  -5.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.416  -1.377   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.082  -3.687   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.416  -2.917   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414  -5.997   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2   20                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5   10   11   15                                                  
CONECT    6   20   27                                                       
CONECT    7    8    9   12   13                                             
CONECT    8    7   10   14                                                  
CONECT    9    7   11                                                       
CONECT   10    5    8                                                       
CONECT   11    5    9                                                       
CONECT   12    7   17   18                                                  
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    5   16                                                       
CONECT   16   15   19   20                                                  
CONECT   17   12   21                                                       
CONECT   18   12   22                                                       
CONECT   19   16   24                                                       
CONECT   20    2    6   16                                                  
CONECT   21    1   17   23                                                  
CONECT   22   18   23                                                       
CONECT   23   21   22                                                       
CONECT   24   19   25   26                                                  
CONECT   25   24   28                                                       
CONECT   26   24   29                                                       
CONECT   27    6   31                                                       
CONECT   28   25   30                                                       
CONECT   29   26   30                                                       
CONECT   30   28   29                                                       
CONECT   31    3    4   27                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0015631
HETATM    1  C1  UNL     1       1.869   1.404   1.573  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.538   0.102   0.968  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.738   0.280  -0.297  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.027  -0.921  -0.514  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.291  -1.023  -0.841  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.361  -0.880   0.134  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.744  -0.994  -0.546  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.904   0.012  -1.589  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.362   1.280  -1.327  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.475   2.169  -2.412  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.157   1.837  -3.695  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.693   0.552  -3.950  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.589  -0.302  -2.886  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.387   0.136   1.137  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.605   1.087   1.362  1.00  0.00           O  
HETATM   16  N2  UNL     1      -3.498   0.101   2.091  1.00  0.00           N  
HETATM   17  C14 UNL     1      -3.629   1.051   3.153  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.518   0.998   4.112  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.575   0.216   4.032  1.00  0.00           O  
HETATM   20  O3  UNL     1      -2.534   1.906   5.196  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.939  -1.961  -0.838  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.075  -2.079   0.089  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.693  -0.806   0.618  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.443  -1.213   1.895  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.698  -0.226  -0.272  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.952  -0.704  -1.539  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.899  -0.136  -2.402  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.603   0.937  -1.975  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.371   1.432  -0.719  1.00  0.00           C  
HETATM   30  O4  UNL     1       6.103   2.528  -0.310  1.00  0.00           O  
HETATM   31  C25 UNL     1       4.422   0.862   0.147  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.195   2.197   0.838  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.892   1.847   1.952  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.482   1.356   2.485  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.904  -0.468   1.680  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.542   0.409  -1.128  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.218   1.230  -0.296  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.415  -2.017  -1.421  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.485  -0.223  -1.673  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.367  -1.884   0.774  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.568  -0.905   0.163  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.830  -2.033  -0.972  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.628   1.643  -0.367  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.837   3.192  -2.234  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.241   2.514  -4.534  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.444   0.292  -4.963  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.210  -1.308  -3.147  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.197  -0.634   2.003  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.622   0.920   3.647  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.696   2.062   2.657  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.954   1.553   6.075  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.168  -1.870  -1.916  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.351  -2.926  -0.738  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.681  -2.589   1.026  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.861  -2.803  -0.243  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.953  -2.052   2.406  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.537  -0.398   2.611  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.469  -1.563   1.645  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.448  -1.558  -1.949  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.067  -0.540  -3.390  1.00  0.00           H  
HETATM   61  H30 UNL     1       6.339   1.367  -2.663  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.993   2.444   0.163  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.351   1.340   1.114  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   23   35
CONECT    3    4   36   37
CONECT    4    5   21
CONECT    5    6   38   39
CONECT    6    7   14   40
CONECT    7    8   41   42
CONECT    8    9    9   13
CONECT    9   10   43
CONECT   10   11   11   44
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   47
CONECT   14   15   15   16
CONECT   16   17   48
CONECT   17   18   49   50
CONECT   18   19   19   20
CONECT   20   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   25
CONECT   24   56   57   58
CONECT   25   26   26   31
CONECT   26   27   59
CONECT   27   28   28   60
CONECT   28   29   61
CONECT   29   30   31   31
CONECT   30   62
CONECT   31   63
END

HMDB0015631
     RDKit          3D
Alvimopan
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.8689    1.4037    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    0.1019    0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7376    0.2801   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.9207   -0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.0231   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.8802    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7445   -0.9937   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.0118   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    1.2800   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.1686   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.8375   -3.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.5517   -3.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.3022   -2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    0.1360    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.0874    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    0.1008    2.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.0510    3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.9978    4.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.2162    4.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    1.9062    5.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.9615   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.0785    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -0.8061    0.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4433   -1.2134    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -0.2261   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.7042   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.1362   -2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9372   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.4321   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.5283   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.8619    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    2.1969    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.8474    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.3560    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.4684    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4093   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.2297   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -2.0174   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -0.2229   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -1.8841    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.9048    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -2.0331   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.6429   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    3.1915   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    2.5144   -4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.2925   -4.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.3079   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -0.6338    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.9203    3.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    2.0619    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.5525    6.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.8705   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.9261   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.5892    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.8029   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -2.0518    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -0.3982    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.5632    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -1.5576   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -0.5399   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    1.3672   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    2.4438    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.3396    1.1139 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 23  2  1  0
 31 25  1  0
 13  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ADL 8-2698Entereg	HMDB
ADL 8-2698	HMDB
Anhydrous alvimopan	HMDB
trans-3,4-Dimethyl-4-(3-hydroxyphenyl) piperidine	HMDB
Entereg	HMDB
Alvimopan anhydrous	HMDB

Chemical Formula

C₂₅H₃₂N₂O₄

Average Molecular Weight

424.5326

Monoisotopic Molecular Weight

424.236207522

IUPAC Name

2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid

Traditional Name

alvimopan

CAS Registry Number

156053-89-3

SMILES

C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1

InChI Key

UPNUIXSCZBYVBB-JVFUWBCBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Phenylpiperidine
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Piperidine
Fatty acyl
Fatty amide
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015631)

Source

Exogenous

Exogenous (HMDB: HMDB0015631)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Alvimopan Action Pathway (PathBank: SMP0000685)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0083 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	3.25	ALOGPS
logP	0.82	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	10.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.56 m³·mol⁻¹	ChemAxon
Polarizability	46.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	200.273	31661259
DarkChem	[M-H]-	196.536	31661259
DeepCCS	[M+H]+	193.168	30932474
DeepCCS	[M-H]-	190.772	30932474
DeepCCS	[M-2H]-	223.656	30932474
DeepCCS	[M+Na]+	199.357	30932474
AllCCS	[M+H]+	203.9	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.7	32859911
AllCCS	[M-H]-	202.0	32859911
AllCCS	[M+Na-2H]-	202.7	32859911
AllCCS	[M+HCOO]-	203.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.02 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4129 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1632.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	429.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	373.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	880.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	467.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1255.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	248.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	310.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alvimopan	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1	4276.0	Standard polar	33892256
Alvimopan	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1	2347.0	Standard non polar	33892256
Alvimopan	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1	3604.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alvimopan,1TMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O)=C1	3447.0	Semi standard non polar	33892256
Alvimopan,1TMS,isomer #2	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C)=C1	3494.3	Semi standard non polar	33892256
Alvimopan,1TMS,isomer #3	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O)[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O)=C1	3421.5	Semi standard non polar	33892256
Alvimopan,2TMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C)=C1	3422.5	Semi standard non polar	33892256
Alvimopan,2TMS,isomer #2	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O)=C1	3366.7	Semi standard non polar	33892256
Alvimopan,2TMS,isomer #3	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O)[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C)=C1	3411.5	Semi standard non polar	33892256
Alvimopan,3TMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C)=C1	3389.0	Semi standard non polar	33892256
Alvimopan,3TMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C)=C1	3350.7	Standard non polar	33892256
Alvimopan,3TMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C)=C1	3829.7	Standard polar	33892256
Alvimopan,1TBDMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O)=C1	3698.6	Semi standard non polar	33892256
Alvimopan,1TBDMS,isomer #2	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3732.9	Semi standard non polar	33892256
Alvimopan,1TBDMS,isomer #3	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O)=C1	3706.2	Semi standard non polar	33892256
Alvimopan,2TBDMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3852.6	Semi standard non polar	33892256
Alvimopan,2TBDMS,isomer #2	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O)=C1	3853.8	Semi standard non polar	33892256
Alvimopan,2TBDMS,isomer #3	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3908.4	Semi standard non polar	33892256
Alvimopan,3TBDMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4055.7	Semi standard non polar	33892256
Alvimopan,3TBDMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3945.1	Standard non polar	33892256
Alvimopan,3TBDMS,isomer #1	C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4020.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alvimopan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr6-5947300000-a56d3fba4a79398cd53e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alvimopan GC-MS (2 TMS) - 70eV, Positive	splash10-0fkc-9030260000-07291dc02727a1b76e9c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alvimopan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alvimopan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Alvimopan 10V, Positive-QTOF	splash10-00b9-4135900000-cdd9dcd5c0e44a4d2c3a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 20V, Positive-QTOF	splash10-00di-7659100000-c6c4baaf84ffc4a524ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 40V, Positive-QTOF	splash10-01ba-4921000000-1d5e9cec550e68fc676d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 10V, Negative-QTOF	splash10-00di-0013900000-26c80cc1229d409f18b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 20V, Negative-QTOF	splash10-0fk9-2389700000-5887ae4c83be056c9be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 40V, Negative-QTOF	splash10-0udi-7690000000-04222ab40d4c3cdf96dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 10V, Positive-QTOF	splash10-004i-0116900000-7e677f87932e437c28b8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 20V, Positive-QTOF	splash10-056r-0179500000-9a36c62b4f259dfc6d00	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 40V, Positive-QTOF	splash10-014i-1921000000-c9da581bb4acc528324a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 10V, Negative-QTOF	splash10-00fr-0009800000-6c5de1cc3dd55967c60b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 20V, Negative-QTOF	splash10-00fr-4509100000-844a82b338df3daf6e8e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvimopan 40V, Negative-QTOF	splash10-01b9-7975000000-248c5b20b32a461b463d	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Alvimopan Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06274	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06274	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06274

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4589864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alvimopan

METLIN ID

Not Available

PubChem Compound

5488548

PDB ID

Not Available

ChEBI ID

535293

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

[No authors listed] [PubMed:18373729 ]
Wang S, Shah N, Philip J, Caraccio T, Feuerman M, Malone B: Role of alvimopan (entereg) in gastrointestinal recovery and hospital length of stay after bowel resection. P T. 2012 Sep;37(9):518-25. [PubMed:23066346 ]
FDA [Link]

Enzymes

Enzyme Details

1. Delta-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Highly stereoselective. receptor for enkephalins
Gene Name:: OPRD1
Uniprot ID:: P41143
Molecular weight:: 40412.3

References

Neary P, Delaney CP: Alvimopan. Expert Opin Investig Drugs. 2005 Apr;14(4):479-88. [PubMed:15882122 ]
Beattie DT, Cheruvu M, Mai N, O'Keefe M, Johnson-Rabidoux S, Peterson C, Kaufman E, Vickery R: The in vitro pharmacology of the peripherally restricted opioid receptor antagonists, alvimopan, ADL 08-0011 and methylnaltrexone. Naunyn Schmiedebergs Arch Pharmacol. 2007 May;375(3):205-20. Epub 2007 Mar 6. [PubMed:17340127 ]

Enzyme Details

2. Mu-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Receptor for beta-endorphin
Gene Name:: OPRM1
Uniprot ID:: P35372
Molecular weight:: 44778.9

References

Kraft MD: Emerging pharmacologic options for treating postoperative ileus. Am J Health Syst Pharm. 2007 Oct 15;64(20 Suppl 13):S13-20. [PubMed:17909271 ]
[No authors listed] [PubMed:18373729 ]
Saufl NM, Strzyzewski N: Nurses are everywhere: a practical perspective on the surgical team in managing postoperative ileus. J Perianesth Nurs. 2006 Apr;21(2A Suppl):S24-9. [PubMed:16597533 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Neary P, Delaney CP: Alvimopan. Expert Opin Investig Drugs. 2005 Apr;14(4):479-88. [PubMed:15882122 ]
Schmidt WK: Alvimopan* (ADL 8-2698) is a novel peripheral opioid antagonist. Am J Surg. 2001 Nov;182(5A Suppl):27S-38S. [PubMed:11755894 ]

Enzyme Details

3. Kappa-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Receptor for dynorphins. May play a role in arousal and regulation of autonomic and neuroendocrine functions
Gene Name:: OPRK1
Uniprot ID:: P41145
Molecular weight:: 42644.7

References

Beattie DT, Cheruvu M, Mai N, O'Keefe M, Johnson-Rabidoux S, Peterson C, Kaufman E, Vickery R: The in vitro pharmacology of the peripherally restricted opioid receptor antagonists, alvimopan, ADL 08-0011 and methylnaltrexone. Naunyn Schmiedebergs Arch Pharmacol. 2007 May;375(3):205-20. Epub 2007 Mar 6. [PubMed:17340127 ]
Neary P, Delaney CP: Alvimopan. Expert Opin Investig Drugs. 2005 Apr;14(4):479-88. [PubMed:15882122 ]

Showing metabocard for Alvimopan (HMDB0015631)

MOL for HMDB0015631 (Alvimopan)

3D MOL for HMDB0015631 (Alvimopan)

3D SDF for HMDB0015631 (Alvimopan)

3D-SDF for HMDB0015631 (Alvimopan)

PDB for HMDB0015631 (Alvimopan)

3D PDB for HMDB0015631 (Alvimopan)

SMILES for HMDB0015631 (Alvimopan)

INCHI for HMDB0015631 (Alvimopan)

Structure for HMDB0015631 (Alvimopan)

3D Structure for HMDB0015631 (Alvimopan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References