Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:12:25 UTC

Update Date

2021-09-26 23:13:35 UTC

HMDB ID

HMDB0257300

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ronacaleret

Description

3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ronacaleret is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ronacaleret 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


  Mrv1652309112120122D          

 32 34  0  0  0  0            999 V2000
    0.1308    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    5.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    0.7310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    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
  2  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
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END

HMDB0257300
     RDKit          3D
Ronacaleret
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.2460   -2.0486   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.1259   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.3414    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.2982   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.9076    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    2.3679   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.7354    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    3.9388    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703    3.9872    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410    2.8424    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1834    1.6389    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    1.5779    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    0.4363   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.4734   -0.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -2.7213   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -3.0300   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -4.3381   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -2.1480   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.6273   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -2.0676   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.9634   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -0.3859   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    0.8003    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    2.0886   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    3.2223    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    3.0104    2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    4.5102    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -0.9165   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.0239   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -2.5953   -2.3675 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -2.5999   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -3.7046   -2.6440 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -2.2924    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -3.0035   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -1.5694   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.4157    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -0.7217    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.1234    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    0.9754   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.3567   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.9971    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    2.3900   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.9517    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    4.8688    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995    4.9565    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787    2.9245    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738    0.7371    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -0.4544    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    0.4892   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.6963   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.8281    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -3.5462   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -3.0740   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -5.0060   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.2285    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0944   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.5537    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.8036    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    0.7558    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1368   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    2.2206   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    5.2887    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.4964   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 13  5  1  0
 31 20  1  0
 12  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  0
 28 63  1  0
M  END


  Mrv1652309112120122D          

 32 34  0  0  0  0            999 V2000
    0.1308    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    5.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    0.7310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    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
  2  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
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257300

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CC1CC2=CC=CC=C2C1)NCC(O)COC1=C(F)C(F)=CC(CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)

> <INCHI_KEY>
FQJISUPNMFRIFZ-UHFFFAOYSA-N

> <FORMULA>
C25H31F2NO4

> <MOLECULAR_WEIGHT>
447.523

> <EXACT_MASS>
447.222114808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58810238811817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.208163674042604

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.087680848172251

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.227717930547532

> <JCHEM_PKA_STRONGEST_BASIC>
9.957877528591284

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
118.36269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257300
     RDKit          3D
Ronacaleret
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.2460   -2.0486   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.1259   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.3414    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.2982   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.9076    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    2.3679   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.7354    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    3.9388    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703    3.9872    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410    2.8424    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1834    1.6389    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    1.5779    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    0.4363   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.4734   -0.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -2.7213   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -3.0300   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -4.3381   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -2.1480   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.6273   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -2.0676   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.9634   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -0.3859   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    0.8003    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    2.0886   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    3.2223    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    3.0104    2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    4.5102    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -0.9165   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.0239   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -2.5953   -2.3675 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -2.5999   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -3.7046   -2.6440 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -2.2924    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -3.0035   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -1.5694   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.4157    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -0.7217    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.1234    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    0.9754   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.3567   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.9971    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    2.3900   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.9517    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    4.8688    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995    4.9565    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787    2.9245    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738    0.7371    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -0.4544    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    0.4892   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.6963   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.8281    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -3.5462   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -3.0740   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -5.0060   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.2285    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0944   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.5537    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.8036    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    0.7558    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1368   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    2.2206   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    5.2887    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.4964   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 13  5  1  0
 31 20  1  0
 12  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  0
 28 63  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       0.244   0.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.423  -0.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.860   1.365   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.170   2.698   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.480   4.032   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.790   2.698   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.330   2.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.100   4.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.790   5.366   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.100   6.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.410   8.033   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.950   8.033   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.640   9.367   0.000  0.00  0.00           O+0
HETATM   30  F   UNK     0     -11.100   1.365   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0      -8.020   1.365   0.000  0.00  0.00           F+0
HETATM   32  O   UNK     0      -3.400   4.032   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   14                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
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    5                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21                                                            
CONECT   31   20                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0257300
HETATM    1  C1  UNL     1      -3.246  -2.049  -0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.151  -1.126  -0.008  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.926  -1.341   1.474  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.444   0.298  -0.347  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.656   0.908   0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.686   2.368  -0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.075   2.735   0.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.633   3.939   0.499  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.970   3.987   0.849  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.741   2.842   0.836  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.183   1.639   0.473  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.863   1.578   0.125  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.972   0.436  -0.312  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.919  -1.473  -0.659  1.00  0.00           N  
HETATM   15  C14 UNL     1      -0.361  -2.721  -0.400  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.941  -3.030  -1.075  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.280  -4.338  -0.651  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.073  -2.148  -0.671  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.242  -2.627  -1.311  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.479  -2.068  -1.176  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.636  -0.963  -0.374  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.872  -0.386  -0.225  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.045   0.800   0.634  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.869   2.089  -0.105  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.053   3.222   0.822  1.00  0.00           C  
HETATM   26  O3  UNL     1       6.310   3.010   2.020  1.00  0.00           O  
HETATM   27  O4  UNL     1       5.937   4.510   0.353  1.00  0.00           O  
HETATM   28  C23 UNL     1       6.963  -0.917  -0.885  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.801  -2.024  -1.688  1.00  0.00           C  
HETATM   30  F1  UNL     1       7.842  -2.595  -2.368  1.00  0.00           F  
HETATM   31  C25 UNL     1       5.566  -2.600  -1.836  1.00  0.00           C  
HETATM   32  F2  UNL     1       5.432  -3.705  -2.644  1.00  0.00           F  
HETATM   33  H1  UNL     1      -3.899  -2.292   0.415  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.918  -3.004  -0.881  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.839  -1.569  -1.296  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.082  -2.416   1.701  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.551  -0.722   2.109  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.858  -1.123   1.736  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.577   0.975  -0.129  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.534   0.357  -1.472  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.672   0.997   1.322  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.611   2.390  -1.369  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.920   2.952   0.258  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.071   4.869   0.526  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.400   4.957   1.137  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.779   2.924   1.116  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.774   0.737   0.458  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.392  -0.454   0.138  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.990   0.489  -1.419  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.326  -0.696  -0.936  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.203  -2.828   0.714  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.047  -3.546  -0.661  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.882  -3.074  -2.176  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.697  -5.006  -1.076  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.270  -2.229   0.432  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.957  -1.094  -0.992  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.784  -0.554   0.138  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.346   0.804   1.492  1.00  0.00           H  
HETATM   59  H27 UNL     1       7.095   0.756   1.037  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.833   2.137  -0.529  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.617   2.221  -0.919  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.501   5.289   0.673  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.945  -0.496  -0.796  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   14
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   13   41
CONECT    6    7   42   43
CONECT    7    8    8   12
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13
CONECT   13   48   49
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   18   53
CONECT   17   54
CONECT   18   19   55   56
CONECT   19   20
CONECT   20   21   21   31
CONECT   21   22   57
CONECT   22   23   28   28
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   26   27
CONECT   27   62
CONECT   28   29   63
CONECT   29   30   31   31
CONECT   31   32
END

HMDB0257300
     RDKit          3D
Ronacaleret
 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.2460   -2.0486   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.1259   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.3414    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.2982   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.9076    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    2.3679   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.7354    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    3.9388    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703    3.9872    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410    2.8424    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1834    1.6389    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    1.5779    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    0.4363   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.4734   -0.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -2.7213   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -3.0300   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -4.3381   -0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -2.1480   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.6273   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -2.0676   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.9634   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -0.3859   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    0.8003    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    2.0886   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    3.2223    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    3.0104    2.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    4.5102    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -0.9165   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.0239   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -2.5953   -2.3675 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -2.5999   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -3.7046   -2.6440 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -2.2924    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -3.0035   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -1.5694   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.4157    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -0.7217    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.1234    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    0.9754   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.3567   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.9971    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    2.3900   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.9517    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    4.8688    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995    4.9565    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787    2.9245    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738    0.7371    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -0.4544    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    0.4892   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.6963   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.8281    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -3.5462   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -3.0740   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -5.0060   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.2285    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0944   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.5537    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.8036    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    0.7558    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1368   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171    2.2206   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    5.2887    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.4964   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 13  5  1  0
 31 20  1  0
 12  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  0
 28 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoate	Generator

Chemical Formula

C₂₅H₃₁F₂NO₄

Average Molecular Weight

447.523

Monoisotopic Molecular Weight

447.222114808

IUPAC Name

3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoic acid

Traditional Name

3-[3-(3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)-4,5-difluorophenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CC1CC2=CC=CC=C2C1)NCC(O)COC1=C(F)C(F)=CC(CCC(O)=O)=C1

InChI Identifier

InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)

InChI Key

FQJISUPNMFRIFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Indane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Fluorobenzene
Halobenzene
Aryl fluoride
Benzenoid
Aryl halide
Monocyclic benzene moiety
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.37	ALOGPS
logP	2.21	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.36 m³·mol⁻¹	ChemAxon
Polarizability	47.59 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
DeepCCS	[M+H]+	206.691	30932474
DeepCCS	[M-H]-	204.333	30932474
DeepCCS	[M-2H]-	237.966	30932474
DeepCCS	[M+Na]+	213.194	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	203.4	32859911
AllCCS	[M+HCOO]-	204.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ronacaleret	CC(C)(CC1CC2=CC=CC=C2C1)NCC(O)COC1=C(F)C(F)=CC(CCC(O)=O)=C1	4387.9	Standard polar	33892256
Ronacaleret	CC(C)(CC1CC2=CC=CC=C2C1)NCC(O)COC1=C(F)C(F)=CC(CCC(O)=O)=C1	3215.0	Standard non polar	33892256
Ronacaleret	CC(C)(CC1CC2=CC=CC=C2C1)NCC(O)COC1=C(F)C(F)=CC(CCC(O)=O)=C1	3240.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ronacaleret,3TMS,isomer #1	CC(C)(CC1CC2=CC=CC=C2C1)N(CC(COC1=CC(CCC(=O)O[Si](C)(C)C)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3384.9	Semi standard non polar	33892256
Ronacaleret,3TMS,isomer #1	CC(C)(CC1CC2=CC=CC=C2C1)N(CC(COC1=CC(CCC(=O)O[Si](C)(C)C)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3203.3	Standard non polar	33892256
Ronacaleret,3TMS,isomer #1	CC(C)(CC1CC2=CC=CC=C2C1)N(CC(COC1=CC(CCC(=O)O[Si](C)(C)C)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3496.8	Standard polar	33892256
Ronacaleret,3TBDMS,isomer #1	CC(C)(CC1CC2=CC=CC=C2C1)N(CC(COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4044.2	Semi standard non polar	33892256
Ronacaleret,3TBDMS,isomer #1	CC(C)(CC1CC2=CC=CC=C2C1)N(CC(COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3736.9	Standard non polar	33892256
Ronacaleret,3TBDMS,isomer #1	CC(C)(CC1CC2=CC=CC=C2C1)N(CC(COC1=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-3593100000-188fec04970b354c4570	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ronacaleret GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

64881680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46184239

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 Ronacaleret (HMDB0257300)

MOL for HMDB0257300 (Ronacaleret)

3D MOL for HMDB0257300 (Ronacaleret)

3D SDF for HMDB0257300 (Ronacaleret)

3D-SDF for HMDB0257300 (Ronacaleret)

PDB for HMDB0257300 (Ronacaleret)

3D PDB for HMDB0257300 (Ronacaleret)

SMILES for HMDB0257300 (Ronacaleret)

INCHI for HMDB0257300 (Ronacaleret)

Structure for HMDB0257300 (Ronacaleret)

3D Structure for HMDB0257300 (Ronacaleret)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra