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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:03:26 UTC

Update Date

2021-09-26 22:56:29 UTC

HMDB ID

HMDB0247039

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Carboxy-X-rhodamine

Description

6-Carboxy-X-rhodamine 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 a significant number of articles have been published on 6-Carboxy-X-rhodamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-carboxy-x-rhodamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Carboxy-X-rhodamine 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


  Mrv1652309112102032D          

 40 47  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  3  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
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 40  1  0  0  0  0
M  CHG  2  16   1  32  -1
M  END

HMDB0247039
     RDKit          3D
6-Carboxy-X-rhodamine
 70 77  0  0  0  0  0  0  0  0999 V2000
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   -1.2956    5.4725    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    6.8030    1.2844 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0547    4.5681    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.0509   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5925    2.8158   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.9245   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.7223   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.4074   -4.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.3356   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5984   -0.3319    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1051    0.5093   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.4336   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    1.0674   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0512   -2.5836    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -2.9144    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113   -1.7762    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.6059    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    0.1055   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.3663   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    2.0100   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -3.5073    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -4.3568    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -3.5726    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -2.4400    0.7151 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5941   -2.2657    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -0.9268   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    0.1702    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    3.2370    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    6.1017   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    4.5673   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.9792   -4.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5604   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.4576   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.2235   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.8398    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -3.6752    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -3.4331   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0166   -4.2276    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -2.4540    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -3.0693   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -0.9638   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8919   -0.6461   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    0.4127    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    1.0266   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    2.8933    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 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  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 11 40  2  0
 40  4  1  0
 21 12  1  0
 32 23  1  0
 18 13  1  0
 25 20  1  0
 39 15  1  0
 36 16  2  0
 29 24  1  0
  5 41  1  0
  6 42  1  0
 10 43  1  0
 14 44  1  0
 22 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 35 62  1  0
 35 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
M  CHG  2   3  -1  36   1
M  END


  Mrv1652309112102032D          

 40 47  0  0  0  0            999 V2000
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    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
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 40  1  0  0  0  0
M  CHG  2  16   1  32  -1
M  END
> <DATABASE_ID>
HMDB0247039

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(C=C(C=C1)C([O-])=O)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(33(38)39)24(17-20)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)

> <INCHI_KEY>
WQZIDRAQTRIQDX-UHFFFAOYSA-N

> <FORMULA>
C33H30N2O5

> <MOLECULAR_WEIGHT>
534.612

> <EXACT_MASS>
534.215472074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
59.112115221504986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(2,5-dicarboxyphenyl)-3-oxa-9lambda5,23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-9-ylium

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.2878846558371397

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.421639778623919

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.897710810397987

> <JCHEM_PKA_STRONGEST_BASIC>
3.6366330983983777

> <JCHEM_POLAR_SURFACE_AREA>
92.91

> <JCHEM_REFRACTIVITY>
187.29319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(2,5-dicarboxyphenyl)-3-oxa-9lambda5,23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247039
     RDKit          3D
6-Carboxy-X-rhodamine
 70 77  0  0  0  0  0  0  0  0999 V2000
   -1.2554    5.0267    2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    5.4725    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    6.8030    1.2844 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0547    4.5681    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.0509   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    4.1653   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    2.8158   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.9245   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.7223   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.4074   -4.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.3356   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.9557   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.0731    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.5244   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.3319    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.6479    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.1067    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.2555    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -1.6945    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.8201    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.5093   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.4336   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    1.0674   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.2405    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.1919    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -2.5836    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -2.9144    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113   -1.7762    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.6059    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    0.1055   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.3663   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    2.0100   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -3.5073    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -4.3568    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -3.5726    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -2.4400    0.7151 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5941   -2.2657    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -0.9268   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    0.1702    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    3.2370    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    6.1017   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    4.5673   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.9792   -4.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5604   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.4576   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.2235   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.8398    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -3.6752    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -3.4331   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -2.1059    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -1.4389    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.5807   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    0.2351    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    2.1034   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.2722   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    2.8586   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.4702    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -3.5324    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -3.9908    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -4.8665    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -5.1797    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -3.2175    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -4.2276    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -2.4540    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -3.0693   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -0.9638   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8919   -0.6461   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    0.4127    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    1.0266   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    2.8933    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 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  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 11 40  2  0
 40  4  1  0
 21 12  1  0
 32 23  1  0
 18 13  1  0
 25 20  1  0
 39 15  1  0
 36 16  2  0
 29 24  1  0
  5 41  1  0
  6 42  1  0
 10 43  1  0
 14 44  1  0
 22 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 35 62  1  0
 35 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
M  CHG  2   3  -1  36   1
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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -8.002   0.000   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O-1
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.905  -3.374   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2   40                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   24                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19    6                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16                                                       
CONECT   24    9   25   29                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    4   40                                                  
CONECT   40   39    1                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

COMPND    HMDB0247039
HETATM    1  O1  UNL     1      -1.255   5.027   2.660  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.296   5.472   1.487  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.565   6.803   1.284  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -1.055   4.568   0.356  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.097   5.051  -0.932  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.865   4.165  -1.962  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.592   2.816  -1.736  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.355   1.924  -2.844  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.112   0.722  -2.647  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.398   2.407  -4.129  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.550   2.336  -0.444  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.276   0.956  -0.115  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.237   0.073   0.101  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.536   0.524  -0.002  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.598  -0.332   0.207  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.331  -1.648   0.522  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.014  -2.107   0.626  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.941  -1.255   0.418  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.373  -1.695   0.518  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.415  -0.820   0.304  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.105   0.509  -0.013  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.097   1.434  -0.239  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.420   1.067  -0.156  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.715  -0.240   0.156  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.742  -1.192   0.388  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.051  -2.584   0.721  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.497  -2.914   0.758  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.411  -1.776   1.048  1.00  0.00           C  
HETATM   29  N1  UNL     1       5.090  -0.606   0.238  1.00  0.00           N  
HETATM   30  C24 UNL     1       6.161   0.106  -0.426  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.704   1.366  -1.075  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.536   2.010  -0.386  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.723  -3.507   0.962  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.950  -4.357   1.114  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.143  -3.573   1.625  1.00  0.00           C  
HETATM   36  N2  UNL     1      -4.328  -2.440   0.715  1.00  0.00           N1+
HETATM   37  C30 UNL     1      -5.594  -2.266   0.086  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.812  -0.927  -0.532  1.00  0.00           C  
HETATM   39  C32 UNL     1      -5.016   0.170   0.094  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.785   3.237   0.570  1.00  0.00           C  
HETATM   41  H1  UNL     1      -1.310   6.102  -1.100  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.903   4.567  -2.972  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.208   2.979  -4.383  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.726   1.560  -0.250  1.00  0.00           H  
HETATM   45  H5  UNL     1       1.861   2.458  -0.483  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.573  -3.223  -0.078  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.522  -2.840   1.684  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.647  -3.675   1.580  1.00  0.00           H  
HETATM   49  H9  UNL     1       4.870  -3.433  -0.162  1.00  0.00           H  
HETATM   50  H10 UNL     1       6.450  -2.106   0.856  1.00  0.00           H  
HETATM   51  H11 UNL     1       5.377  -1.439   2.114  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.510  -0.581  -1.253  1.00  0.00           H  
HETATM   53  H13 UNL     1       7.048   0.235   0.224  1.00  0.00           H  
HETATM   54  H14 UNL     1       6.555   2.103  -1.012  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.485   1.272  -2.155  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.201   2.859  -1.036  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.908   2.470   0.554  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.190  -3.532   1.953  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.062  -3.991   0.190  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.193  -4.866   0.158  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.734  -5.180   1.842  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.900  -3.218   2.644  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.017  -4.228   1.632  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.400  -2.454   0.841  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.717  -3.069  -0.674  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.531  -0.964  -1.618  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.892  -0.646  -0.528  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.356   0.413   1.113  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.995   1.027  -0.596  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.760   2.893   1.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   40
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   43
CONECT   11   12   40   40
CONECT   12   13   13   21
CONECT   13   14   18
CONECT   14   15   15   44
CONECT   15   16   39
CONECT   16   17   36   36
CONECT   17   18   18   33
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22
CONECT   22   23   23   45
CONECT   23   24   32
CONECT   24   25   25   29
CONECT   25   26
CONECT   26   27   46   47
CONECT   27   28   48   49
CONECT   28   29   50   51
CONECT   29   30
CONECT   30   31   52   53
CONECT   31   32   54   55
CONECT   32   56   57
CONECT   33   34   58   59
CONECT   34   35   60   61
CONECT   35   36   62   63
CONECT   36   37
CONECT   37   38   64   65
CONECT   38   39   66   67
CONECT   39   68   69
CONECT   40   70
END

HMDB0247039
     RDKit          3D
6-Carboxy-X-rhodamine
 70 77  0  0  0  0  0  0  0  0999 V2000
   -1.2554    5.0267    2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    5.4725    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    6.8030    1.2844 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0547    4.5681    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.0509   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    4.1653   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    2.8158   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.9245   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.7223   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.4074   -4.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.3356   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.9557   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.0731    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.5244   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.3319    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.6479    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.1067    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.2555    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -1.6945    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.8201    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.5093   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.4336   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    1.0674   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.2405    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.1919    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -2.5836    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -2.9144    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113   -1.7762    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.6059    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    0.1055   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.3663   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    2.0100   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -3.5073    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -4.3568    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -3.5726    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -2.4400    0.7151 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5941   -2.2657    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118   -0.9268   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    0.1702    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    3.2370    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    6.1017   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    4.5673   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.9792   -4.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    1.5604   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.4576   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -3.2235   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.8398    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -3.6752    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -3.4331   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -2.1059    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -1.4389    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -0.5807   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    0.2351    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    2.1034   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.2722   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    2.8586   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.4702    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -3.5324    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -3.9908    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -4.8665    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -5.1797    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -3.2175    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -4.2276    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003   -2.4540    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -3.0693   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -0.9638   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8919   -0.6461   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    0.4127    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    1.0266   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    2.8933    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 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  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 11 40  2  0
 40  4  1  0
 21 12  1  0
 32 23  1  0
 18 13  1  0
 25 20  1  0
 39 15  1  0
 36 16  2  0
 29 24  1  0
  5 41  1  0
  6 42  1  0
 10 43  1  0
 14 44  1  0
 22 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 35 62  1  0
 35 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
M  CHG  2   3  -1  36   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀N₂O₅

Average Molecular Weight

534.612

Monoisotopic Molecular Weight

534.215472074

IUPAC Name

16-(2,5-dicarboxyphenyl)-3-oxa-9lambda5,23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-9-ylium

Traditional Name

16-(2,5-dicarboxyphenyl)-3-oxa-9lambda5,23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-9-ylium

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C=C(C=C1)C([O-])=O)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34

InChI Identifier

InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(33(38)39)24(17-20)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)

InChI Key

WQZIDRAQTRIQDX-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
Para_phthalic_acid
Diaryl ether
Tetrahydroquinoline
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid salt
Tertiary amine
Amino acid or derivatives
Amino acid
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Organopnictogen compound
Organic salt
Organic zwitterion
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	0.81	ALOGPS
logP	1.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	187.29 m³·mol⁻¹	ChemAxon
Polarizability	59.11 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	265.945	30932474
DeepCCS	[M+Na]+	240.437	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.3	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	220.3	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	222.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Carboxy-X-rhodamine	OC(=O)C1=C(C=C(C=C1)C([O-])=O)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34	6284.1	Standard polar	33892256
6-Carboxy-X-rhodamine	OC(=O)C1=C(C=C(C=C1)C([O-])=O)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34	4386.2	Standard non polar	33892256
6-Carboxy-X-rhodamine	OC(=O)C1=C(C=C(C=C1)C([O-])=O)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34	5509.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Carboxy-X-rhodamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Carboxy-X-rhodamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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

2043328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2762612

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 6-Carboxy-X-rhodamine (HMDB0247039)

MOL for HMDB0247039 (6-Carboxy-X-rhodamine)

3D MOL for HMDB0247039 (6-Carboxy-X-rhodamine)

3D SDF for HMDB0247039 (6-Carboxy-X-rhodamine)

3D-SDF for HMDB0247039 (6-Carboxy-X-rhodamine)

PDB for HMDB0247039 (6-Carboxy-X-rhodamine)

3D PDB for HMDB0247039 (6-Carboxy-X-rhodamine)

SMILES for HMDB0247039 (6-Carboxy-X-rhodamine)

INCHI for HMDB0247039 (6-Carboxy-X-rhodamine)

Structure for HMDB0247039 (6-Carboxy-X-rhodamine)

3D Structure for HMDB0247039 (6-Carboxy-X-rhodamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra