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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:30:06 UTC

Update Date

2021-09-26 22:57:13 UTC

HMDB ID

HMDB0247496

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(sulfosuccinimidyl)suberate

Description

Bis(sulfosuccinimidyl)suberate, also known as BS(3) CPD or BSSIS, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on Bis(sulfosuccinimidyl)suberate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(sulfosuccinimidyl)suberate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(sulfosuccinimidyl)suberate 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

  Mrv1652309112102302D          

 34 35  0  0  0  0            999 V2000
   -2.4710   -7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -6.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -5.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -6.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -8.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -5.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -7.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -6.0266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281   -6.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -5.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214   -6.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -6.8217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -6.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -7.6422    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END

HMDB0247496
     RDKit          3D
Bis(sulfosuccinimidyl)suberate
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.1907   -1.3558   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.4615   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.4844   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -3.2955   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.4826   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -3.3899    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.5539    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.8906   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.0805    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.9696    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4210   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    0.3197    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -0.0793    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022   -1.1549    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668    1.0236    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994    1.9194    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852    3.6197    0.8696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5869    3.7654    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    4.5723   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897    3.9134    1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    1.5830   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    2.2727   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.6140   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    0.3477   -1.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.5905   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.9030   -2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423    2.4521   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    1.3974    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    2.1266    1.8017 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7234    2.8776    2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.1259    2.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    3.2315    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    0.4128    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.2384    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -3.1742   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.0018   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -4.0312   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -3.9403   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.6390   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.1824   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -4.1115   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -3.9372    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -3.0848    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.7321    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.1584   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -2.6322   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9462    0.5681    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    1.5413    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    1.7355   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5331    3.0783    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    3.0043   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    3.1146   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    0.8789   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.7217    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 28 33  1  0
 33 34  2  0
 21 12  1  0
 33 24  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 32 54  1  0
M  END

  Mrv1652309112102302D          

 34 35  0  0  0  0            999 V2000
   -2.4710   -7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -6.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -5.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -6.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -8.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -5.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -7.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -6.0266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281   -6.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -5.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214   -6.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -6.8217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -6.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -6.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -7.6422    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247496

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(O)(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)

> <INCHI_KEY>
VYLDEYYOISNGST-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O14S2

> <MOLECULAR_WEIGHT>
528.46

> <EXACT_MASS>
528.03559568

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2638485937229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.2818121460000005

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0754683315455429

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.677527545794626

> <JCHEM_PKA_STRONGEST_BASIC>
-7.123818303226852

> <JCHEM_POLAR_SURFACE_AREA>
236.09999999999994

> <JCHEM_REFRACTIVITY>
103.00819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bissulfosuccinimidyl suberate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247496
     RDKit          3D
Bis(sulfosuccinimidyl)suberate
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.1907   -1.3558   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.4615   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.4844   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -3.2955   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.4826   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -3.3899    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.5539    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.8906   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.0805    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.9696    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4210   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    0.3197    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -0.0793    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022   -1.1549    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668    1.0236    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994    1.9194    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852    3.6197    0.8696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5869    3.7654    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    4.5723   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897    3.9134    1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    1.5830   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    2.2727   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.6140   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    0.3477   -1.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.5905   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.9030   -2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423    2.4521   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    1.3974    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    2.1266    1.8017 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7234    2.8776    2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.1259    2.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    3.2315    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    0.4128    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.2384    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -3.1742   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.0018   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -4.0312   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -3.9403   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.6390   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.1824   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -4.1115   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -3.9372    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -3.0848    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.7321    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.1584   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -2.6322   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9462    0.5681    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    1.5413    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    1.7355   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5331    3.0783    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    3.0043   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    3.1146   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    0.8789   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.7217    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 28 33  1  0
 33 34  2  0
 21 12  1  0
 33 24  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 32 54  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      -4.612 -14.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.382 -12.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.352 -11.750   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.672 -10.244   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.945 -12.377   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.106 -13.908   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.962 -14.939   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.611 -11.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.278 -12.377   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.278 -13.917   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.056 -11.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.390 -12.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.723 -11.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.057 -12.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.391 -11.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.724 -12.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.058 -11.607   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.058 -10.067   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.392 -12.377   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      11.725 -11.607   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.886 -10.075   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.742  -9.045   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.393  -9.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.163 -11.089   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.132 -12.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.452 -13.740   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      15.694 -11.250   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0      17.226 -11.411   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.855  -9.718   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.533 -12.781   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      -6.914 -12.734   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      -8.446 -12.573   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.753 -11.202   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.075 -14.265   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31    2   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0247496
HETATM    1  O1  UNL     1       3.191  -1.356  -0.047  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.452  -1.461  -1.266  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.738  -2.484  -2.064  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.772  -3.296  -1.282  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.650  -2.483  -0.688  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.266  -3.390   0.127  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.363  -2.554   0.712  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.195  -1.891  -0.364  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.296  -1.080   0.280  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.410  -0.970   1.520  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.239  -0.421  -0.513  1.00  0.00           O  
HETATM   12  N1  UNL     1      -5.265   0.320   0.022  1.00  0.00           N  
HETATM   13  C9  UNL     1      -6.027  -0.079   1.151  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.002  -1.155   1.796  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.967   1.024   1.545  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.999   1.919   0.325  1.00  0.00           C  
HETATM   17  S1  UNL     1      -6.885   3.620   0.870  1.00  0.00           S  
HETATM   18  O5  UNL     1      -5.587   3.765   1.596  1.00  0.00           O  
HETATM   19  O6  UNL     1      -6.865   4.572  -0.285  1.00  0.00           O  
HETATM   20  O7  UNL     1      -8.190   3.913   1.877  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.762   1.583  -0.421  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.219   2.273  -1.299  1.00  0.00           O  
HETATM   23  O9  UNL     1       4.394  -0.614  -1.781  1.00  0.00           O  
HETATM   24  N2  UNL     1       5.094   0.348  -1.112  1.00  0.00           N  
HETATM   25  C13 UNL     1       5.491   1.591  -1.731  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.320   1.903  -2.930  1.00  0.00           O  
HETATM   27  C14 UNL     1       6.142   2.452  -0.711  1.00  0.00           C  
HETATM   28  C15 UNL     1       6.719   1.397   0.213  1.00  0.00           C  
HETATM   29  S2  UNL     1       6.947   2.127   1.802  1.00  0.00           S  
HETATM   30  O11 UNL     1       5.723   2.878   2.203  1.00  0.00           O  
HETATM   31  O12 UNL     1       7.366   1.126   2.830  1.00  0.00           O  
HETATM   32  O13 UNL     1       8.229   3.232   1.639  1.00  0.00           O  
HETATM   33  C16 UNL     1       5.586   0.413   0.218  1.00  0.00           C  
HETATM   34  O14 UNL     1       5.135  -0.238   1.177  1.00  0.00           O  
HETATM   35  H1  UNL     1       3.451  -3.174  -2.586  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.163  -2.002  -2.907  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.266  -4.031  -1.971  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.266  -3.940  -0.520  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.968  -1.639  -0.098  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.017  -2.182  -1.576  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.738  -4.111  -0.576  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.294  -3.937   0.891  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.987  -3.085   1.451  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.861  -1.732   1.305  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.598  -1.158  -0.932  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.680  -2.632  -1.007  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.946   0.568   1.774  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.542   1.541   2.411  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.925   1.736  -0.235  1.00  0.00           H  
HETATM   50  H16 UNL     1      -8.533   3.078   2.314  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.372   3.004  -0.131  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.926   3.115  -1.112  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.592   0.879  -0.172  1.00  0.00           H  
HETATM   54  H20 UNL     1       9.086   2.722   1.463  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21
CONECT   13   14   14   15
CONECT   15   16   47   48
CONECT   16   17   21   49
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   50
CONECT   21   22   22
CONECT   23   24
CONECT   24   25   33
CONECT   25   26   26   27
CONECT   27   28   51   52
CONECT   28   29   33   53
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   54
CONECT   33   34   34
END

HMDB0247496
     RDKit          3D
Bis(sulfosuccinimidyl)suberate
 54 55  0  0  0  0  0  0  0  0999 V2000
    3.1907   -1.3558   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.4615   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.4844   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -3.2955   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.4826   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -3.3899    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.5539    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.8906   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.0805    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.9696    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.4210   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    0.3197    0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270   -0.0793    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022   -1.1549    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668    1.0236    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994    1.9194    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852    3.6197    0.8696 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5869    3.7654    1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    4.5723   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897    3.9134    1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618    1.5830   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    2.2727   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.6140   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    0.3477   -1.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    1.5905   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    1.9030   -2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423    2.4521   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    1.3974    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    2.1266    1.8017 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7234    2.8776    2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.1259    2.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    3.2315    1.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    0.4128    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.2384    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -3.1742   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.0018   -2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -4.0312   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -3.9403   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.6390   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.1824   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -4.1115   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -3.9372    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -3.0848    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.7321    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.1584   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -2.6322   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9462    0.5681    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    1.5413    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    1.7355   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5331    3.0783    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    3.0043   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    3.1146   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    0.8789   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.7217    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 28 33  1  0
 33 34  2  0
 21 12  1  0
 33 24  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bis(sulfosuccinimidyl)suberic acid	Generator
Bis(sulphosuccinimidyl)suberate	Generator
Bis(sulphosuccinimidyl)suberic acid	Generator
1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate	HMDB
1-({8-[(2,5-dioxo-3-sulphopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulphonate	HMDB
1-({8-[(2,5-dioxo-3-sulphopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulphonic acid	HMDB
BS(3) CPD	HMDB
BSSIS	HMDB
Bis succinylsuberate BS(3)	HMDB
Disulfosuccinimidyl suberate	HMDB
Octanedioic acid, 1,8-bis(2,5-dioxo-3-sulfO-1-pyrrolidinyl) ester	HMDB

Chemical Formula

C₁₆H₂₀N₂O₁₄S₂

Average Molecular Weight

528.46

Monoisotopic Molecular Weight

528.03559568

IUPAC Name

1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonic acid

Traditional Name

bissulfosuccinimidyl suberate

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(O)(=O)=O)C1=O

InChI Identifier

InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)

InChI Key

VYLDEYYOISNGST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Pyrrolidone
2-pyrrolidone
Dicarboximide
Pyrrolidine
Organic sulfonic acid or derivatives
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Carboxylic acid salt
Lactam
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic salt
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	236.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	103.01 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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+H]+	209.637	30932474
DeepCCS	[M-H]-	207.241	30932474
DeepCCS	[M-2H]-	240.125	30932474
DeepCCS	[M+Na]+	215.668	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	202.0	32859911
AllCCS	[M+HCOO]-	202.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(sulfosuccinimidyl)suberate	OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(O)(=O)=O)C1=O	6305.5	Standard polar	33892256
Bis(sulfosuccinimidyl)suberate	OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(O)(=O)=O)C1=O	3355.3	Standard non polar	33892256
Bis(sulfosuccinimidyl)suberate	OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(O)(=O)=O)C1=O	4187.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bis(sulfosuccinimidyl)suberate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O	3908.6	Semi standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O	4320.0	Standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O	7029.9	Standard polar	33892256
Bis(sulfosuccinimidyl)suberate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O[Si](C)(C)C)C2=O)C1=O	3914.6	Semi standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O[Si](C)(C)C)C2=O)C1=O	4459.9	Standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O[Si](C)(C)C)C2=O)C1=O	6323.3	Standard polar	33892256
Bis(sulfosuccinimidyl)suberate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O	4105.6	Semi standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O	4588.9	Standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)C1=O	6854.3	Standard polar	33892256
Bis(sulfosuccinimidyl)suberate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=O)C1=O	4336.2	Semi standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=O)C1=O	4978.3	Standard non polar	33892256
Bis(sulfosuccinimidyl)suberate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=O)C1=O	6106.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(sulfosuccinimidyl)suberate 10V, Negative-QTOF	splash10-004i-1900030000-de3cc849c33b5a8eb3c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(sulfosuccinimidyl)suberate 20V, Negative-QTOF	splash10-003r-9502140000-11676ba13f39717ec527	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(sulfosuccinimidyl)suberate 40V, Negative-QTOF	splash10-008a-7902000000-b0fd01aa6282f6b469b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(sulfosuccinimidyl)suberate 10V, Positive-QTOF	splash10-004i-0000190000-1469a62b43a0442e20de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(sulfosuccinimidyl)suberate 20V, Positive-QTOF	splash10-004i-0407190000-01b8a9e90fdc0ca9e9aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(sulfosuccinimidyl)suberate 40V, Positive-QTOF	splash10-00ai-1904000000-57a73f50d02d0f00ad2b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

110394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123854

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 Bis(sulfosuccinimidyl)suberate (HMDB0247496)

MOL for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

3D MOL for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

3D SDF for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

3D-SDF for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

PDB for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

3D PDB for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

SMILES for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

INCHI for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

Structure for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

3D Structure for HMDB0247496 (Bis(sulfosuccinimidyl)suberate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra