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Showing metabocard for Squalamine (HMDB0258449)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:00:42 UTC
Update Date2021-09-26 23:15:22 UTC
HMDB IDHMDB0258449
Secondary Accession NumbersNone
Metabolite Identification
Common NameSqualamine
DescriptionSqualamine belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review a significant number of articles have been published on Squalamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Squalamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Squalamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258449 (Squalamine)


  Mrv1533004251507162D          

 43 46  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0258449 (Squalamine)

HMDB0258449
     RDKit          3D
Squalamine
108111  0  0  0  0  0  0  0  0999 V2000
   -9.2732    1.2889   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
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 22 78  1  0
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 23 81  1  0
 24 82  1  0
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 26 86  1  0
 27 87  1  0
 27 88  1  0
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 28 90  1  0
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 30 93  1  0
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 31 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 43108  1  0
M  END
Download

3D SDF for HMDB0258449 (Squalamine)


  Mrv1533004251507162D          

 43 46  0  0  0  0            999 V2000
   -4.3229    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    7.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    6.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    7.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    8.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    8.3192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    8.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    9.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258449

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)

> <INCHI_KEY>
UIRKNQLZZXALBI-UHFFFAOYSA-N

> <FORMULA>
C34H65N3O5S

> <MOLECULAR_WEIGHT>
627.97

> <EXACT_MASS>
627.464493379

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.61530147998704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.3187762760824375

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2590805271107905

> <JCHEM_PKA_STRONGEST_BASIC>
11.147782785441745

> <JCHEM_POLAR_SURFACE_AREA>
133.91

> <JCHEM_REFRACTIVITY>
174.42499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258449 (Squalamine)

HMDB0258449
     RDKit          3D
Squalamine
108111  0  0  0  0  0  0  0  0999 V2000
   -9.2732    1.2889   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522    1.3279   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674    2.6098    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5109    0.0770    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100   -0.7432   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956   -0.5442   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    0.3366   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    1.7749   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.0610   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    0.9089   -2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    1.4412   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.1265   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    0.1051   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.1897   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.1744   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -1.0957   -1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -2.0288   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -2.3445   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -1.3884   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -1.9322    0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -1.4163    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    0.0480    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    0.3700    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580    1.7243    1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662    2.0015    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661    1.2841    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594    1.5576   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    1.1355   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7163    1.4516   -2.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.2411    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.8527    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -1.6827    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -3.0107    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.0596    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -2.1374    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -1.7653   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -0.2781   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    0.4859    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3596    0.4144    1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5343   -0.3565    2.7159 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0889   -0.5657    4.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7647   -1.7597    2.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9942    0.4767    2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0828    0.5461   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4009    1.1378   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7132    2.2738   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1324    1.3844    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890    3.2524    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8057    2.4050    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9688    3.2990   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4651   -0.6119    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5724   -1.7567    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.2513   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -0.2532    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -1.6016   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    0.0916   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    2.4355   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    2.1923   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    2.0580    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.0557   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.3740   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.6631   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    1.9058   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    2.1286   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.5976   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0374    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.6162   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    2.0489   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.8511   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.5723   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -3.0200   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -2.5370   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -3.3448   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -0.3909   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -1.8184   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -1.9834    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -1.5704    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    0.1390   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209    0.7315    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    0.2291    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702   -0.3861    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908    2.4014    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    3.1074    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    1.6958   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655    0.1788    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634    1.5681    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943    2.6448   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.0027    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    0.0464   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.7008   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3581    2.1962   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2777    0.6185   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -0.4464    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -2.1766    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.2430    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -1.0506    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -2.7730    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -3.7804    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -3.3314    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -0.7156    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -2.8315   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -2.7872    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -2.2475   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -2.1958    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.9861    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -0.1968    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.3012    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7516    1.4478    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  2  0
 40 43  1  0
 37  9  1  0
 37 12  1  0
 34 13  1  0
 32 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
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 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 43108  1  0
M  END
Download

PDB for HMDB0258449 (Squalamine)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -8.069  12.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.563  13.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.533  12.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.087  14.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.581  15.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.550  13.881   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.044  14.201   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.568  15.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.013  13.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.518  13.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.144  11.810   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.580  12.455   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -7.118  15.849   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      -8.624  15.529   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0     -10.130  15.209   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.944  17.035   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.304  14.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   12   28                                             
CONECT   28   27                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    4   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END
Download

3D PDB for HMDB0258449 (Squalamine)

COMPND    HMDB0258449
HETATM    1  C1  UNL     1      -9.273   1.289  -1.663  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.952   1.328  -0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.467   2.610   0.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.511   0.077   0.420  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.410  -0.743  -0.015  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.996  -0.544  -0.182  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.325   0.337  -1.139  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.581   1.775  -0.983  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.942  -0.061  -1.524  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.390   0.909  -2.523  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.123   1.441  -1.834  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.669   0.127  -1.264  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.383   0.105  -0.573  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.708   0.190  -1.617  1.00  0.00           C  
HETATM   15  O1  UNL     1       1.676   1.174  -1.299  1.00  0.00           O  
HETATM   16  C15 UNL     1       1.329  -1.096  -1.995  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.675  -2.029  -0.877  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.135  -2.344  -0.802  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.972  -1.388  -0.012  1.00  0.00           C  
HETATM   20  N1  UNL     1       5.300  -1.932   0.030  1.00  0.00           N  
HETATM   21  C19 UNL     1       6.164  -1.416   1.025  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.568   0.048   0.805  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.486   0.370   1.990  1.00  0.00           C  
HETATM   24  N2  UNL     1       7.958   1.724   1.937  1.00  0.00           N  
HETATM   25  C22 UNL     1       8.866   2.002   0.858  1.00  0.00           C  
HETATM   26  C23 UNL     1      10.166   1.284   1.070  1.00  0.00           C  
HETATM   27  C24 UNL     1      11.159   1.558  -0.036  1.00  0.00           C  
HETATM   28  C25 UNL     1      10.667   1.136  -1.387  1.00  0.00           C  
HETATM   29  N3  UNL     1      11.716   1.452  -2.352  1.00  0.00           N  
HETATM   30  C26 UNL     1       3.399  -1.241   1.354  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.956  -0.853   1.356  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.100  -1.683   0.445  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.904  -3.011   1.202  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.277  -1.060   0.359  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.272  -2.137   0.105  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.649  -1.765  -0.235  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.909  -0.278  -0.465  1.00  0.00           C  
HETATM   38  C34 UNL     1      -3.049   0.486   0.787  1.00  0.00           C  
HETATM   39  O2  UNL     1      -8.360   0.414   1.823  1.00  0.00           O  
HETATM   40  S1  UNL     1      -9.534  -0.356   2.716  1.00  0.00           S  
HETATM   41  O3  UNL     1      -9.089  -0.566   4.145  1.00  0.00           O  
HETATM   42  O4  UNL     1      -9.765  -1.760   2.168  1.00  0.00           O  
HETATM   43  O5  UNL     1     -10.994   0.477   2.662  1.00  0.00           O  
HETATM   44  H1  UNL     1     -10.083   0.546  -1.876  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.401   1.138  -2.331  1.00  0.00           H  
HETATM   46  H3  UNL     1      -9.713   2.274  -1.955  1.00  0.00           H  
HETATM   47  H4  UNL     1     -10.132   1.384   0.203  1.00  0.00           H  
HETATM   48  H5  UNL     1      -9.289   3.252   0.821  1.00  0.00           H  
HETATM   49  H6  UNL     1      -7.806   2.405   1.235  1.00  0.00           H  
HETATM   50  H7  UNL     1      -7.969   3.299  -0.368  1.00  0.00           H  
HETATM   51  H8  UNL     1      -9.465  -0.612   0.498  1.00  0.00           H  
HETATM   52  H9  UNL     1      -7.572  -1.757   0.596  1.00  0.00           H  
HETATM   53  H10 UNL     1      -7.728  -1.251  -1.060  1.00  0.00           H  
HETATM   54  H11 UNL     1      -5.603  -0.253   0.889  1.00  0.00           H  
HETATM   55  H12 UNL     1      -5.535  -1.602  -0.207  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.894   0.092  -2.134  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.704   2.436  -1.240  1.00  0.00           H  
HETATM   58  H15 UNL     1      -6.387   2.192  -1.615  1.00  0.00           H  
HETATM   59  H16 UNL     1      -5.820   2.058   0.066  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.019  -1.056  -2.065  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.971   0.374  -3.432  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.044   1.663  -2.915  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.436   1.906  -2.538  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.341   2.129  -1.023  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.634  -0.598  -2.129  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.269   1.037   0.034  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.269   0.616  -2.575  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.273   2.049  -1.186  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.303  -0.851  -2.515  1.00  0.00           H  
HETATM   70  H27 UNL     1       0.715  -1.572  -2.813  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.200  -3.020  -1.180  1.00  0.00           H  
HETATM   72  H29 UNL     1       3.536  -2.537  -1.832  1.00  0.00           H  
HETATM   73  H30 UNL     1       3.234  -3.345  -0.285  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.054  -0.391  -0.513  1.00  0.00           H  
HETATM   75  H32 UNL     1       5.768  -1.818  -0.902  1.00  0.00           H  
HETATM   76  H33 UNL     1       7.135  -1.983   0.935  1.00  0.00           H  
HETATM   77  H34 UNL     1       5.833  -1.570   2.062  1.00  0.00           H  
HETATM   78  H35 UNL     1       7.103   0.139  -0.137  1.00  0.00           H  
HETATM   79  H36 UNL     1       5.721   0.731   0.856  1.00  0.00           H  
HETATM   80  H37 UNL     1       6.906   0.229   2.932  1.00  0.00           H  
HETATM   81  H38 UNL     1       8.270  -0.386   1.977  1.00  0.00           H  
HETATM   82  H39 UNL     1       7.191   2.401   1.917  1.00  0.00           H  
HETATM   83  H40 UNL     1       9.005   3.107   0.836  1.00  0.00           H  
HETATM   84  H41 UNL     1       8.392   1.696  -0.093  1.00  0.00           H  
HETATM   85  H42 UNL     1       9.966   0.179   1.045  1.00  0.00           H  
HETATM   86  H43 UNL     1      10.663   1.568   2.018  1.00  0.00           H  
HETATM   87  H44 UNL     1      11.394   2.645  -0.063  1.00  0.00           H  
HETATM   88  H45 UNL     1      12.111   1.003   0.157  1.00  0.00           H  
HETATM   89  H46 UNL     1      10.473   0.046  -1.380  1.00  0.00           H  
HETATM   90  H47 UNL     1       9.737   1.701  -1.609  1.00  0.00           H  
HETATM   91  H48 UNL     1      12.358   2.196  -1.957  1.00  0.00           H  
HETATM   92  H49 UNL     1      12.278   0.619  -2.621  1.00  0.00           H  
HETATM   93  H50 UNL     1       3.940  -0.446   1.949  1.00  0.00           H  
HETATM   94  H51 UNL     1       3.559  -2.177   1.926  1.00  0.00           H  
HETATM   95  H52 UNL     1       1.811   0.243   1.258  1.00  0.00           H  
HETATM   96  H53 UNL     1       1.591  -1.051   2.413  1.00  0.00           H  
HETATM   97  H54 UNL     1       0.409  -2.773   2.162  1.00  0.00           H  
HETATM   98  H55 UNL     1       0.436  -3.780   0.595  1.00  0.00           H  
HETATM   99  H56 UNL     1       1.948  -3.331   1.457  1.00  0.00           H  
HETATM  100  H57 UNL     1      -0.455  -0.716   1.424  1.00  0.00           H  
HETATM  101  H58 UNL     1      -0.847  -2.831  -0.681  1.00  0.00           H  
HETATM  102  H59 UNL     1      -1.274  -2.787   1.032  1.00  0.00           H  
HETATM  103  H60 UNL     1      -2.952  -2.248  -1.213  1.00  0.00           H  
HETATM  104  H61 UNL     1      -3.347  -2.196   0.504  1.00  0.00           H  
HETATM  105  H62 UNL     1      -2.055   0.986   0.998  1.00  0.00           H  
HETATM  106  H63 UNL     1      -3.312  -0.197   1.650  1.00  0.00           H  
HETATM  107  H64 UNL     1      -3.760   1.301   0.833  1.00  0.00           H  
HETATM  108  H65 UNL     1     -10.752   1.448   2.526  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4   47
CONECT    3   48   49   50
CONECT    4    5   39   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8    9   56
CONECT    8   57   58   59
CONECT    9   10   37   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   37   65
CONECT   13   14   34   66
CONECT   14   15   16   67
CONECT   15   68
CONECT   16   17   69   70
CONECT   17   18   32   71
CONECT   18   19   72   73
CONECT   19   20   30   74
CONECT   20   21   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34
CONECT   33   97   98   99
CONECT   34   35  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38
CONECT   38  105  106  107
CONECT   39   40
CONECT   40   41   41   42   42
CONECT   40   43
CONECT   43  108
END
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SMILES for HMDB0258449 (Squalamine)

CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O
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INCHI for HMDB0258449 (Squalamine)

InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonateHMDB
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulphonateHMDB
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulphonic acidHMDB
Chemical FormulaC34H65N3O5S
Average Molecular Weight627.97
Monoisotopic Molecular Weight627.464493379
IUPAC Name({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonic acid
Traditional Name{6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptan-3-yl}oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O
InChI Identifier
InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)
InChI KeyUIRKNQLZZXALBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentMonohydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Monohydroxy bile acid, alcohol, or derivatives
  • Sulfated steroid skeleton
  • Steroidal alkaloid
  • Pregnane-type alkaloid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Azasteroid
  • Alkaloid or derivatives
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Cyclic alcohol
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Secondary amine
  • Secondary aliphatic amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.48ALOGPS
logP3.32ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)11.15ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area133.91 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity174.42 m³·mol⁻¹ChemAxon
Polarizability76.62 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-271.58730932474
DeepCCS[M+Na]+247.01230932474
AllCCS[M+H]+245.032859911
AllCCS[M+H-H2O]+244.532859911
AllCCS[M+NH4]+245.532859911
AllCCS[M+Na]+245.732859911
AllCCS[M-H]-223.432859911
AllCCS[M+Na-2H]-228.432859911
AllCCS[M+HCOO]-233.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SqualamineCC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O4717.9Standard polar33892256
SqualamineCC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O3999.1Standard non polar33892256
SqualamineCC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O4684.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Squalamine,2TMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5071.4Semi standard non polar33892256
Squalamine,2TMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5172.5Standard non polar33892256
Squalamine,2TMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C6001.2Standard polar33892256
Squalamine,2TMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5459.1Semi standard non polar33892256
Squalamine,2TMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5290.4Standard non polar33892256
Squalamine,2TMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6019.6Standard polar33892256
Squalamine,2TMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5221.6Semi standard non polar33892256
Squalamine,2TMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5194.7Standard non polar33892256
Squalamine,2TMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6337.4Standard polar33892256
Squalamine,2TMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5230.9Semi standard non polar33892256
Squalamine,2TMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5160.5Standard non polar33892256
Squalamine,2TMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5827.6Standard polar33892256
Squalamine,2TMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5109.8Semi standard non polar33892256
Squalamine,2TMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5086.6Standard non polar33892256
Squalamine,2TMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6167.5Standard polar33892256
Squalamine,2TMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5106.2Semi standard non polar33892256
Squalamine,2TMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5136.3Standard non polar33892256
Squalamine,2TMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6156.9Standard polar33892256
Squalamine,2TMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5294.5Semi standard non polar33892256
Squalamine,2TMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5264.3Standard non polar33892256
Squalamine,2TMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5838.0Standard polar33892256
Squalamine,2TMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5160.0Semi standard non polar33892256
Squalamine,2TMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5211.1Standard non polar33892256
Squalamine,2TMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C6188.6Standard polar33892256
Squalamine,2TMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5176.0Semi standard non polar33892256
Squalamine,2TMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5254.1Standard non polar33892256
Squalamine,2TMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C6173.8Standard polar33892256
Squalamine,2TMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5328.0Semi standard non polar33892256
Squalamine,2TMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5198.3Standard non polar33892256
Squalamine,2TMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6036.4Standard polar33892256
Squalamine,2TMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5330.3Semi standard non polar33892256
Squalamine,2TMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5227.7Standard non polar33892256
Squalamine,2TMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6033.0Standard polar33892256
Squalamine,3TMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5135.3Semi standard non polar33892256
Squalamine,3TMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5374.9Standard non polar33892256
Squalamine,3TMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5585.8Standard polar33892256
Squalamine,3TMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5407.6Semi standard non polar33892256
Squalamine,3TMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5491.1Standard non polar33892256
Squalamine,3TMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5781.8Standard polar33892256
Squalamine,3TMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5139.8Semi standard non polar33892256
Squalamine,3TMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5396.0Standard non polar33892256
Squalamine,3TMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C6123.9Standard polar33892256
Squalamine,3TMS,isomer #12CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5355.0Semi standard non polar33892256
Squalamine,3TMS,isomer #12CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5338.1Standard non polar33892256
Squalamine,3TMS,isomer #12CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5976.0Standard polar33892256
Squalamine,3TMS,isomer #13CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5458.6Semi standard non polar33892256
Squalamine,3TMS,isomer #13CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5384.5Standard non polar33892256
Squalamine,3TMS,isomer #13CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5962.3Standard polar33892256
Squalamine,3TMS,isomer #14CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5490.5Semi standard non polar33892256
Squalamine,3TMS,isomer #14CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5425.2Standard non polar33892256
Squalamine,3TMS,isomer #14CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5962.7Standard polar33892256
Squalamine,3TMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C4994.0Semi standard non polar33892256
Squalamine,3TMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5289.8Standard non polar33892256
Squalamine,3TMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5950.9Standard polar33892256
Squalamine,3TMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C4992.3Semi standard non polar33892256
Squalamine,3TMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5351.8Standard non polar33892256
Squalamine,3TMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5942.1Standard polar33892256
Squalamine,3TMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5171.0Semi standard non polar33892256
Squalamine,3TMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5234.1Standard non polar33892256
Squalamine,3TMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5763.0Standard polar33892256
Squalamine,3TMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5192.1Semi standard non polar33892256
Squalamine,3TMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5284.4Standard non polar33892256
Squalamine,3TMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5769.5Standard polar33892256
Squalamine,3TMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5321.8Semi standard non polar33892256
Squalamine,3TMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5336.0Standard non polar33892256
Squalamine,3TMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(NCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5752.5Standard polar33892256
Squalamine,3TMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5082.2Semi standard non polar33892256
Squalamine,3TMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5236.5Standard non polar33892256
Squalamine,3TMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6089.7Standard polar33892256
Squalamine,3TMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5247.0Semi standard non polar33892256
Squalamine,3TMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5396.4Standard non polar33892256
Squalamine,3TMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5797.6Standard polar33892256
Squalamine,3TMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5284.1Semi standard non polar33892256
Squalamine,3TMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5442.5Standard non polar33892256
Squalamine,3TMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C5799.2Standard polar33892256
Squalamine,2TBDMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5494.9Semi standard non polar33892256
Squalamine,2TBDMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5699.9Standard non polar33892256
Squalamine,2TBDMS,isomer #1CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C6030.0Standard polar33892256
Squalamine,2TBDMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5827.7Semi standard non polar33892256
Squalamine,2TBDMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5715.4Standard non polar33892256
Squalamine,2TBDMS,isomer #10CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6072.8Standard polar33892256
Squalamine,2TBDMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5642.8Semi standard non polar33892256
Squalamine,2TBDMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5640.0Standard non polar33892256
Squalamine,2TBDMS,isomer #11CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6376.1Standard polar33892256
Squalamine,2TBDMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5715.5Semi standard non polar33892256
Squalamine,2TBDMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5633.2Standard non polar33892256
Squalamine,2TBDMS,isomer #2CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCNCCCCN[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5905.1Standard polar33892256
Squalamine,2TBDMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5557.6Semi standard non polar33892256
Squalamine,2TBDMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5550.1Standard non polar33892256
Squalamine,2TBDMS,isomer #3CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(N(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6207.8Standard polar33892256
Squalamine,2TBDMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5549.6Semi standard non polar33892256
Squalamine,2TBDMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5606.0Standard non polar33892256
Squalamine,2TBDMS,isomer #4CC(C)C(CCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(NCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6203.1Standard polar33892256
Squalamine,2TBDMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5754.5Semi standard non polar33892256
Squalamine,2TBDMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5793.7Standard non polar33892256
Squalamine,2TBDMS,isomer #5CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5911.3Standard polar33892256
Squalamine,2TBDMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5577.0Semi standard non polar33892256
Squalamine,2TBDMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5728.9Standard non polar33892256
Squalamine,2TBDMS,isomer #6CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C6209.2Standard polar33892256
Squalamine,2TBDMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5584.5Semi standard non polar33892256
Squalamine,2TBDMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C5775.2Standard non polar33892256
Squalamine,2TBDMS,isomer #7CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C6201.2Standard polar33892256
Squalamine,2TBDMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5766.7Semi standard non polar33892256
Squalamine,2TBDMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5646.8Standard non polar33892256
Squalamine,2TBDMS,isomer #8CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(N(CCCNCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6111.2Standard polar33892256
Squalamine,2TBDMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5777.3Semi standard non polar33892256
Squalamine,2TBDMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O5688.7Standard non polar33892256
Squalamine,2TBDMS,isomer #9CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)OS(=O)(=O)O6113.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Squalamine GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10612568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSqualamine
METLIN IDNot Available
PubChem Compound17981914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]