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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:38:22 UTC

Update Date

2021-09-26 22:54:07 UTC

HMDB ID

HMDB0245578

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine

Description

(2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid, also known as 2-amino-2-(2-carboxycycloprop-1-yl)-3-(xanth-9-yl)propanoic acid, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on (2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(1s,2s)-2-carboxycyclopropyl]-3-(9h-xanthen-9-yl)-d-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112100382D          

 26 29  0  0  0  0            999 V2000
   -0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0254235
     RDKit          3D
(2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carbox...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.8336   -1.8211    1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -1.0669    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.0083    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.1737    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.0821    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -2.4493    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -3.3288    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.9375   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.6178   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.7013   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.6248   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.5567    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    2.9097    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    3.9029    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.5275    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.2268    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.2375    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.9051   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.3156   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -3.2990   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.4708   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    0.4158    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    0.9254   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.3196   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    0.5259   -2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    2.5471   -2.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.2697    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -2.3499    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.5945   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.7609    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.4183    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8473    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -4.3993    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -3.6535   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2833   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    3.1244   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    4.9243    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    4.2870    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    1.9405    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.7093   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -1.1997   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3164    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.6896    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.7195   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    3.2141   -2.2301 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 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  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17  4  1  0
 23 21  1  0
 10  5  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
M  END


  Mrv1652309112100382D          

 26 29  0  0  0  0            999 V2000
   -0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245578

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1C2=CC=CC=C2OC2=CC=CC=C12)(C1CC1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)

> <INCHI_KEY>
VLZBRVJVCCNPRJ-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.374

> <EXACT_MASS>
353.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28928945664025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.21915922745561703

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.899650976580799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.725089291421618

> <JCHEM_PKA_STRONGEST_BASIC>
9.859239121797438

> <JCHEM_POLAR_SURFACE_AREA>
109.85000000000001

> <JCHEM_REFRACTIVITY>
92.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254235
     RDKit          3D
(2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carbox...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.8336   -1.8211    1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -1.0669    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.0083    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.1737    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.0821    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -2.4493    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -3.3288    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.9375   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.6178   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.7013   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.6248   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.5567    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    2.9097    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    3.9029    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.5275    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.2268    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.2375    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.9051   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.3156   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -3.2990   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.4708   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    0.4158    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    0.9254   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.3196   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    0.5259   -2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    2.5471   -2.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.2697    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -2.3499    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.5945   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.7609    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.4183    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8473    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -4.3993    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -3.6535   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2833   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    3.1244   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    4.9243    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    4.2870    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    1.9405    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.7093   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -1.1997   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3164    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.6896    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.7195   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    3.2141   -2.2301 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 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  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17  4  1  0
 23 21  1  0
 10  5  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.206   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   6.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.437   5.954   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.977   5.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   7.287   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.897   3.286   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.770   9.034   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.897   9.034   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    1    4                                                  
CONECT    4    3    5   20   23                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    6   14                                                  
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0245578
HETATM    1  N1  UNL     1      -1.959   1.489  -1.502  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.501   0.803  -0.197  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.091   1.128  -0.190  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.903   0.722   0.880  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.212   1.337   0.430  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.252   2.738   0.421  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.348   3.402  -0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.391   2.624  -0.586  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.362   1.250  -0.579  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.231   0.609  -0.049  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.207  -0.758  -0.022  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.124  -1.439   0.512  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.181  -2.853   0.544  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.162  -3.588   1.089  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.094  -2.886   1.599  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.033  -1.512   1.568  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.058  -0.739   1.010  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.324   1.475   0.835  1.00  0.00           C  
HETATM   19  O2  UNL     1      -3.208   2.341   0.540  1.00  0.00           O  
HETATM   20  O3  UNL     1      -2.222   1.242   2.189  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.970  -0.583  -0.410  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.577  -1.500  -1.459  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.848  -0.800  -1.673  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.118  -1.546  -1.510  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.096  -1.243  -2.214  1.00  0.00           O  
HETATM   26  O5  UNL     1      -4.216  -2.562  -0.589  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.065   2.498  -1.284  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.253   1.283  -2.215  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.422   0.857  -1.194  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.059   2.273  -0.241  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.694   1.141   1.868  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.425   3.306   0.818  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.444   4.468  -0.128  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.264   3.120  -0.995  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.158   0.625  -0.958  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.078  -3.321   0.111  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.209  -4.660   1.109  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.715  -3.457   2.035  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.776  -0.959   2.016  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.012   1.080   2.799  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.524  -0.996   0.499  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.679  -1.347  -2.107  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.681  -2.600  -1.215  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.828   0.011  -2.433  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.646  -2.471   0.322  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5   17   31
CONECT    5    6    6   10
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   18   19   19   20
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   23   42   43
CONECT   23   24   44
CONECT   24   25   25   26
CONECT   26   45
END

HMDB0254235
     RDKit          3D
(2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carbox...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.8336   -1.8211    1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -1.0669    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.0083    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.1737    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.0821    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -2.4493    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -3.3288    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -2.9375   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.6178   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.7013   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.6248   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.5567    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    2.9097    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    3.9029    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.5275    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.2268    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.2375    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.9051   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.3156   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -3.2990   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.4708   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    0.4158    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    0.9254   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.3196   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    0.5259   -2.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    2.5471   -2.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.2697    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -2.3499    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.5945   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.7609    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.4183    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8473    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -4.3993    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -3.6535   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.2833   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    3.1244   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    4.9243    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    4.2870    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    1.9405    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.7093   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -1.1997   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.3164    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.6896    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.7195   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    3.2141   -2.2301 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 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  2  0
 18 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17  4  1  0
 23 21  1  0
 10  5  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylate	Generator
2-Amino-2-(2-carboxycycloprop-1-yl)-3-(xanth-9-yl)propanoic acid	HMDB

Chemical Formula

C₂₀H₁₉NO₅

Average Molecular Weight

353.374

Monoisotopic Molecular Weight

353.126322716

IUPAC Name

2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

Traditional Name

2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC1C2=CC=CC=C2OC2=CC=CC=C12)(C1CC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)

InChI Key

VLZBRVJVCCNPRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Alpha-amino acid
Alpha-amino acid or derivatives
Aralkylamine
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Primary amine
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Primary aliphatic amine
Organonitrogen compound
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
logP	-0.37	ALOGPS
logP	0.22	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	9.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.69 m³·mol⁻¹	ChemAxon
Polarizability	35.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	206.813	30932474
DeepCCS	[M+Na]+	182.085	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O	3115.8	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O	2907.2	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O	4568.1	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C1CC1C(=O)O	3103.4	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C1CC1C(=O)O	2916.5	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C1CC1C(=O)O	4495.0	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #3	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O	3173.0	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #3	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O	2970.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TMS,isomer #3	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O	4444.6	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O[Si](C)(C)C	3021.2	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O[Si](C)(C)C	2930.8	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O[Si](C)(C)C	4113.8	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #2	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O[Si](C)(C)C	3038.2	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #2	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O[Si](C)(C)C	2969.1	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #2	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O[Si](C)(C)C	4031.4	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #3	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)C1CC1C(=O)O	3059.6	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #3	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)C1CC1C(=O)O	3009.0	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #3	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)C1CC1C(=O)O	4033.9	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O)[Si](C)(C)C	3230.3	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O)[Si](C)(C)C	3129.5	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TMS,isomer #4	C[Si](C)(C)N(C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O)[Si](C)(C)C	4287.1	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)C1CC1C(=O)O[Si](C)(C)C	2955.1	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)C1CC1C(=O)O[Si](C)(C)C	2993.2	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)C1CC1C(=O)O[Si](C)(C)C	3633.4	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3120.4	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3119.3	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3843.6	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C1CC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3138.7	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C1CC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3144.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C1CC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3875.8	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3074.3	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3146.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3511.4	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O	3423.6	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O	3161.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O	4590.5	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C1CC1C(=O)O	3419.0	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C1CC1C(=O)O	3176.2	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C1CC1C(=O)O	4514.3	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O	3469.9	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O	3209.5	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O	4435.4	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O[Si](C)(C)C(C)(C)C	3548.2	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O[Si](C)(C)C(C)(C)C	3404.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(N)(CC1C2=CC=CC=C2OC2=CC=CC=C21)C(=O)O[Si](C)(C)C(C)(C)C	4193.3	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O[Si](C)(C)C(C)(C)C	3580.0	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O[Si](C)(C)C(C)(C)C	3420.7	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O[Si](C)(C)C(C)(C)C	4080.6	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O	3598.8	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O	3459.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O	4075.6	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O)[Si](C)(C)C(C)(C)C	3740.5	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O)[Si](C)(C)C(C)(C)C	3522.4	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)C1CC1C(=O)O)[Si](C)(C)C(C)(C)C	4211.3	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O[Si](C)(C)C(C)(C)C	3687.1	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O[Si](C)(C)C(C)(C)C	3633.8	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O[Si](C)(C)C(C)(C)C	3807.7	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3850.7	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3707.8	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3923.5	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C1CC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3875.0	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C1CC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.6	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(C1CC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3950.5	Standard polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(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	3939.4	Semi standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(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	3922.5	Standard non polar	33892256
2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC1C(CC1C2=CC=CC=C2OC2=CC=CC=C21)(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	3717.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c0c-8495000000-5c4896f5ae08d1e6bf65	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 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 - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 10V, Positive-QTOF	splash10-0udi-0009000000-c3c825e3c4eb76aed1ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 20V, Positive-QTOF	splash10-0udi-0439000000-fd9aa36c8e20a0d742ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 40V, Positive-QTOF	splash10-0002-2930000000-fe7364369469d53146e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 10V, Negative-QTOF	splash10-0udl-0098000000-7b8836bfcbef9bc9d2fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 20V, Negative-QTOF	splash10-0ik9-0697000000-6bb30a6ecb2ae0d728cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine 40V, Negative-QTOF	splash10-0udi-2509000000-98e54689ce01a60c1f57	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3567848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4364840

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine (HMDB0245578)

MOL for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

3D MOL for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

3D SDF for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

3D-SDF for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

PDB for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

3D PDB for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

SMILES for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

INCHI for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

Structure for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

3D Structure for HMDB0245578 (2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra