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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:15:03 UTC

Update Date

2021-09-26 23:15:36 UTC

HMDB ID

HMDB0258601

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulforhodamine 101

Description

sulforhodamine 101 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 sulforhodamine 101. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulforhodamine 101 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulforhodamine 101 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


  Mrv1652309112122152D          

 42 49  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
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   -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
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    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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 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
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
M  CHG  2  16   1  37  -1
M  END

HMDB0258601
     RDKit          3D
Sulforhodamine 101
 72 79  0  0  0  0  0  0  0  0999 V2000
   -1.0070    1.5270   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.1232   -2.6428 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3973    1.0563   -2.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.2273   -3.9068 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5269    2.9291   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    4.2972   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    5.0059    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    6.7264    0.1117 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1458    7.1158   -1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    7.0791    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    7.6387    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    4.3176    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    2.9698    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.2405    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.8120    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    0.3817    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6753   -1.4346    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.9801    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.9139    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2340   -0.1189    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.2868    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -0.6324    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9692   -2.4163    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -3.8597    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -4.6660   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -4.2711   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.9185    0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -2.4952    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.2137   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.1385    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.9171    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -3.1591   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -2.4523   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1327   -0.2152    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    1.1246    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.7084    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    4.8583   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    8.0831    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    4.8755    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.4792    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.3202    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7359   -4.0553   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3766   -4.2180   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2221   -2.5605   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.9371    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4151    2.7030    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
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 14 15  1  0
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 16 17  1  0
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 21 22  1  0
 22 23  1  0
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 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 14  5  1  0
 24 15  1  0
 35 26  1  0
 21 16  1  0
 28 23  1  0
 42 18  1  0
 39 19  2  0
 32 27  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 25 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
 35 60  1  0
 36 61  1  0
 36 62  1  0
 37 63  1  0
 37 64  1  0
 38 65  1  0
 38 66  1  0
 40 67  1  0
 40 68  1  0
 41 69  1  0
 41 70  1  0
 42 71  1  0
 42 72  1  0
M  CHG  2   4  -1  39   1
M  END


  Mrv1652309112122152D          

 42 49  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
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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6039   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7605    0.0000 O   0  5  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
    1.4289    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
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
M  CHG  2  16   1  37  -1
M  END
> <DATABASE_ID>
HMDB0258601

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)

> <INCHI_KEY>
COIVODZMVVUETJ-UHFFFAOYSA-N

> <FORMULA>
C31H30N2O7S2

> <MOLECULAR_WEIGHT>
606.71

> <EXACT_MASS>
606.149443662

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.9302920020767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(2,4-disulfophenyl)-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>
-0.43

> <JCHEM_LOGP>
1.4836836462768155

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.8069864981961299

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.600676878876282

> <JCHEM_PKA_STRONGEST_BASIC>
3.601016654399598

> <JCHEM_POLAR_SURFACE_AREA>
127.05

> <JCHEM_REFRACTIVITY>
182.06699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(2,4-disulfophenyl)-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

$$$$

HMDB0258601
     RDKit          3D
Sulforhodamine 101
 72 79  0  0  0  0  0  0  0  0999 V2000
   -1.0070    1.5270   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.1232   -2.6428 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3973    1.0563   -2.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.2273   -3.9068 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5269    2.9291   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    4.2972   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    5.0059    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    6.7264    0.1117 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1458    7.1158   -1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    7.0791    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    7.6387    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    4.3176    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    2.9698    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.2405    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.8120    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    0.3817    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    1.2425    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.7739    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -0.6004    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.4346    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.9801    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.9139    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.4923    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.1189    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.2868    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -0.6324    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -1.9545    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -2.4163    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -3.8597    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -4.6660   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -4.2711   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.9185    0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -2.4952    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.2137   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.1385    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.9171    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -3.1591   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -2.4523   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.0544    0.2834 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1327   -0.2152    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    1.1246    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.7084    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    4.8583   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    8.0831    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    4.8755    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.4792    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.3202    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.3464    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -4.0553   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -4.2608    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -4.6375   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -5.7273   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -4.4363   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -4.9281    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025   -3.2314    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -2.2635    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -1.4490   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -0.8658    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    0.5180    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    0.5321   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -3.4928   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -3.1292    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -4.2180   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -2.7261   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -2.5605   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.9371    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735   -0.7544    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.1513   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.9480    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    1.7506    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    1.7303   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    2.7030    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  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  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 14  5  1  0
 24 15  1  0
 35 26  1  0
 21 16  1  0
 28 23  1  0
 42 18  1  0
 39 19  2  0
 32 27  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 25 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
 35 60  1  0
 36 61  1  0
 36 62  1  0
 37 63  1  0
 37 64  1  0
 38 65  1  0
 38 66  1  0
 40 67  1  0
 40 68  1  0
 41 69  1  0
 41 70  1  0
 42 71  1  0
 42 72  1  0
M  CHG  2   4  -1  39   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  S   UNK     0      -2.667  -9.240   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.207  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.127  -9.240   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       0.000  -4.620   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.770  -5.954   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.770  -3.286   0.000  0.00  0.00           O-1
HETATM   38  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2   42                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   38                                                  
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   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   25   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    4   42                                                  
CONECT   42   41    1                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0258601
HETATM    1  O1  UNL     1      -1.007   1.527  -2.823  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.357   2.123  -2.643  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.397   1.056  -2.837  1.00  0.00           O  
HETATM    4  O3  UNL     1       0.570   3.227  -3.907  1.00  0.00           O1-
HETATM    5  C1  UNL     1       0.527   2.929  -1.102  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.799   4.297  -1.093  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.948   5.006   0.079  1.00  0.00           C  
HETATM    8  S2  UNL     1       1.290   6.726   0.112  1.00  0.00           S  
HETATM    9  O4  UNL     1       2.146   7.116  -1.079  1.00  0.00           O  
HETATM   10  O5  UNL     1       2.094   7.079   1.334  1.00  0.00           O  
HETATM   11  O6  UNL     1      -0.106   7.639   0.132  1.00  0.00           O  
HETATM   12  C4  UNL     1       0.817   4.318   1.275  1.00  0.00           C  
HETATM   13  C5  UNL     1       0.549   2.970   1.261  1.00  0.00           C  
HETATM   14  C6  UNL     1       0.397   2.241   0.080  1.00  0.00           C  
HETATM   15  C7  UNL     1       0.112   0.812   0.124  1.00  0.00           C  
HETATM   16  C8  UNL     1      -1.139   0.382   0.162  1.00  0.00           C  
HETATM   17  C9  UNL     1      -2.222   1.243   0.163  1.00  0.00           C  
HETATM   18  C10 UNL     1      -3.517   0.774   0.203  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.780  -0.600   0.245  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.675  -1.435   0.243  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.388  -0.980   0.203  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.361  -1.914   0.206  1.00  0.00           O  
HETATM   23  C14 UNL     1       0.963  -1.492   0.167  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.234  -0.119   0.125  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.554   0.287   0.087  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.582  -0.632   0.090  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.276  -1.954   0.131  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.969  -2.416   0.171  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.743  -3.860   0.214  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.739  -4.666  -0.567  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.166  -4.271  -0.295  1.00  0.00           C  
HETATM   32  N1  UNL     1       4.311  -2.919   0.134  1.00  0.00           N  
HETATM   33  C23 UNL     1       5.620  -2.495   0.611  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.992  -1.214  -0.100  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.975  -0.138   0.048  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.938  -2.917   0.288  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.119  -3.159  -0.630  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.307  -2.452  -0.018  1.00  0.00           C  
HETATM   39  N2  UNL     1      -4.994  -1.054   0.283  1.00  0.00           N1+
HETATM   40  C29 UNL     1      -6.133  -0.215   0.627  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.705   1.125   1.159  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.682   1.708   0.204  1.00  0.00           C  
HETATM   43  H1  UNL     1       0.906   4.858  -2.020  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.260   8.083   1.002  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.934   4.876   2.199  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.457   2.479   2.219  1.00  0.00           H  
HETATM   47  H5  UNL     1      -2.050   2.320   0.131  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.737   1.346   0.055  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.736  -4.055  -0.255  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.656  -4.261   1.256  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.506  -4.637  -1.657  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.627  -5.727  -0.255  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.740  -4.436  -1.232  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.650  -4.928   0.476  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.403  -3.231   0.384  1.00  0.00           H  
HETATM   56  H14 UNL     1       5.522  -2.263   1.693  1.00  0.00           H  
HETATM   57  H15 UNL     1       6.214  -1.449  -1.170  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.944  -0.866   0.356  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.196   0.518   0.921  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.052   0.532  -0.847  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.045  -3.493  -0.005  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.252  -3.129   1.334  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.377  -4.218  -0.729  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.869  -2.726  -1.624  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.222  -2.561  -0.611  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.469  -2.937   0.983  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.674  -0.754   1.436  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.763  -0.151  -0.271  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.230   0.948   2.145  1.00  0.00           H  
HETATM   70  H28 UNL     1      -6.608   1.751   1.247  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.104   1.730  -0.823  1.00  0.00           H  
HETATM   72  H30 UNL     1      -4.415   2.703   0.593  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6    6   14
CONECT    6    7   43
CONECT    7    8   12   12
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   44
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15
CONECT   15   16   16   24
CONECT   16   17   21
CONECT   17   18   18   47
CONECT   18   19   42
CONECT   19   20   39   39
CONECT   20   21   21   36
CONECT   21   22
CONECT   22   23
CONECT   23   24   24   28
CONECT   24   25
CONECT   25   26   26   48
CONECT   26   27   35
CONECT   27   28   28   32
CONECT   28   29
CONECT   29   30   49   50
CONECT   30   31   51   52
CONECT   31   32   53   54
CONECT   32   33
CONECT   33   34   55   56
CONECT   34   35   57   58
CONECT   35   59   60
CONECT   36   37   61   62
CONECT   37   38   63   64
CONECT   38   39   65   66
CONECT   39   40
CONECT   40   41   67   68
CONECT   41   42   69   70
CONECT   42   71   72
END

HMDB0258601
     RDKit          3D
Sulforhodamine 101
 72 79  0  0  0  0  0  0  0  0999 V2000
   -1.0070    1.5270   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.1232   -2.6428 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3973    1.0563   -2.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.2273   -3.9068 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.5269    2.9291   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    4.2972   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    5.0059    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    6.7264    0.1117 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1458    7.1158   -1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    7.0791    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    7.6387    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    4.3176    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    2.9698    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.2405    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.8120    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    0.3817    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    1.2425    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.7739    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -0.6004    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.4346    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.9801    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.9139    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.4923    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.1189    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.2868    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -0.6324    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -1.9545    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -2.4163    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -3.8597    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -4.6660   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -4.2711   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.9185    0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -2.4952    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -1.2137   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.1385    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.9171    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -3.1591   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -2.4523   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.0544    0.2834 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1327   -0.2152    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    1.1246    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.7084    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    4.8583   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    8.0831    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    4.8755    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.4792    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.3202    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.3464    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -4.0553   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -4.2608    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -4.6375   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -5.7273   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -4.4363   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -4.9281    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025   -3.2314    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -2.2635    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -1.4490   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -0.8658    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    0.5180    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    0.5321   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -3.4928   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -3.1292    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -4.2180   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -2.7261   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -2.5605   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.9371    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735   -0.7544    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628   -0.1513   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.9480    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    1.7506    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    1.7303   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    2.7030    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  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  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 14  5  1  0
 24 15  1  0
 35 26  1  0
 21 16  1  0
 28 23  1  0
 42 18  1  0
 39 19  2  0
 32 27  1  0
  6 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 25 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
 35 60  1  0
 36 61  1  0
 36 62  1  0
 37 63  1  0
 37 64  1  0
 38 65  1  0
 38 66  1  0
 40 67  1  0
 40 68  1  0
 41 69  1  0
 41 70  1  0
 42 71  1  0
 42 72  1  0
M  CHG  2   4  -1  39   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphorhodamine 101	Generator
Sulforhodamine-101	MeSH

Chemical Formula

C₃₁H₃₀N₂O₇S₂

Average Molecular Weight

606.71

Monoisotopic Molecular Weight

606.149443662

IUPAC Name

16-(2,4-disulfophenyl)-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-(2,4-disulfophenyl)-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

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

InChI Identifier

InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)

InChI Key

COIVODZMVVUETJ-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
Tetrahydroquinoline
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid
Heteroaromatic compound
Tertiary amine
Oxacycle
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heteroheptacyclic compound (CHEBI:52274 )

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	-0.43	ALOGPS
logP	1.48	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	127.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	182.07 m³·mol⁻¹	ChemAxon
Polarizability	63.93 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]-	261.422	30932474
DeepCCS	[M+Na]+	236.755	30932474
AllCCS	[M+H]+	232.2	32859911
AllCCS	[M+H-H2O]+	231.0	32859911
AllCCS	[M+NH4]+	233.2	32859911
AllCCS	[M+Na]+	233.5	32859911
AllCCS	[M-H]-	226.1	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	229.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforhodamine 101	OS(=O)(=O)C1=CC(=C(C=C1)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34)S([O-])(=O)=O	7205.6	Standard polar	33892256
Sulforhodamine 101	OS(=O)(=O)C1=CC(=C(C=C1)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34)S([O-])(=O)=O	4896.0	Standard non polar	33892256
Sulforhodamine 101	OS(=O)(=O)C1=CC(=C(C=C1)C1=C2C=C3CCC[N+]4=C3C(CCC4)=C2OC2=C3CCCN4CCCC(C=C12)=C34)S([O-])(=O)=O	5600.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulforhodamine 101,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=C3C=C4CCC[N+]5=C4C(=C3OC3=C2C=C2CCCN4CCCC3=C24)CCC5)C(S(=O)(=O)[O-])=C1	5434.1	Semi standard non polar	33892256
Sulforhodamine 101,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=C3C=C4CCC[N+]5=C4C(=C3OC3=C2C=C2CCCN4CCCC3=C24)CCC5)C(S(=O)(=O)[O-])=C1	5286.4	Standard non polar	33892256
Sulforhodamine 101,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=C3C=C4CCC[N+]5=C4C(=C3OC3=C2C=C2CCCN4CCCC3=C24)CCC5)C(S(=O)(=O)[O-])=C1	6967.4	Standard polar	33892256
Sulforhodamine 101,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=C3C=C4CCC[N+]5=C4C(=C3OC3=C2C=C2CCCN4CCCC3=C24)CCC5)C(S(=O)(=O)[O-])=C1	5626.3	Semi standard non polar	33892256
Sulforhodamine 101,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=C3C=C4CCC[N+]5=C4C(=C3OC3=C2C=C2CCCN4CCCC3=C24)CCC5)C(S(=O)(=O)[O-])=C1	5503.4	Standard non polar	33892256
Sulforhodamine 101,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(C2=C3C=C4CCC[N+]5=C4C(=C3OC3=C2C=C2CCCN4CCCC3=C24)CCC5)C(S(=O)(=O)[O-])=C1	6991.9	Standard polar	33892256

Spectra

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

108971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulforhodamine 101

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

52274

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 Sulforhodamine 101 (HMDB0258601)

MOL for HMDB0258601 (Sulforhodamine 101)

3D MOL for HMDB0258601 (Sulforhodamine 101)

3D SDF for HMDB0258601 (Sulforhodamine 101)

3D-SDF for HMDB0258601 (Sulforhodamine 101)

PDB for HMDB0258601 (Sulforhodamine 101)

3D PDB for HMDB0258601 (Sulforhodamine 101)

SMILES for HMDB0258601 (Sulforhodamine 101)

INCHI for HMDB0258601 (Sulforhodamine 101)

Structure for HMDB0258601 (Sulforhodamine 101)

3D Structure for HMDB0258601 (Sulforhodamine 101)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized