Np mrd loader

Showing NP-Card for 35‐O‐α‐altruronopyranosylbacteriohopanetetrol (NP0023318)

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Record Information
Version1.0
Created at2021-01-06 08:25:08 UTC
Updated at2021-07-15 17:41:26 UTC
NP-MRD IDNP0023318
Secondary Accession NumbersNone
Natural Product Identification
Common Name35‐O‐α‐altruronopyranosylbacteriohopanetetrol
Provided ByNPAtlasNPAtlas Logo
Description 35‐O‐α‐altruronopyranosylbacteriohopanetetrol is found in Prochlorothrix sp. It was first documented in 1996 (PMID: 8944776). Based on a literature review very few articles have been published on 35-O-alpha-altruronopyranosylbacteriohopanetetrol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)


  Mrv1652307042108173D          

121126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    2.0856   -1.1805   -2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.4072   -2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5075   -3.5399   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -3.4505   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -2.4751   -2.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0950   -2.7165   -3.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -2.6022   -1.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7432    1.4390   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0387    1.4348    1.6906 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0429    2.1330    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0555    2.8984    1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    1.8217    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7046    1.0997    3.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)


  Mrv1652307042108173D          

121126  0  0  0  0            999 V2000
    2.0856   -1.1805   -2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.4072   -2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5075   -3.5399   -2.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8407   -3.4505   -1.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8118   -2.4751   -2.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0950   -2.7165   -3.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -2.6022   -1.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1406   -2.3848   -0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -1.7421   -2.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5063   -2.0246   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.2518   -1.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0171    0.0795   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    1.4390   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7683    1.7366    0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    1.4348    1.6906 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0429    2.1330    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    2.0289    3.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.8984    1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    1.8217    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7046    1.0997    3.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    1.4996    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6212    0.1385    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    2.1767   -0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6806    3.4854    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -1.9959   -0.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5730   -3.0849   -0.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6429   -2.4816    0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5262   -1.0033    0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6437   -0.5163    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.9825   -1.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1818   -1.4466   -1.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5436   -0.9549   -1.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5069    0.2590   -0.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7300    1.3230   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -0.1999    0.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5398   -0.9317    1.6761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9504   -0.5173    1.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6866   -0.1910    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0479    0.2995    0.9308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9847   -0.0535   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5480   -0.5123    2.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9549   -0.1304    2.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1963    1.3285    2.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4396    2.2181    1.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1751    3.5281    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    2.6251    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666    1.7011    1.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2335    2.6710    0.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8603    2.0715    0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8685    0.7763   -0.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5409    0.9415   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.4130   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.3499   -3.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -0.6301   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -2.7394   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -3.8205   -3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -4.4425   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -3.3235   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -4.4719   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -1.4230   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -1.8549   -4.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -3.6693   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -1.6259    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -1.8952   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617   -2.9218   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    0.3426   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -0.0012   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    1.8874   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3203    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    3.8806    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    2.9186    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478    1.3620    3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325    1.9472    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   -0.2444    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.1679   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    4.1435   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.5133   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.3998    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -4.0188   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -2.7337    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -2.9756    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.0158    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.2643    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.3215    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.0826   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.5763   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.2150   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.7437   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.7543   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    2.2333   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.7518   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.9868   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.7639    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.7811    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -2.0452    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.2640    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -1.3873    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -1.1446    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0301   -0.2871    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314   -1.0506   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0957    0.6487   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -0.1428    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -1.5824    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647   -0.5613    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474   -0.6928    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063    1.6759    3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2932    1.4970    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0134    3.7545    3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0137    4.3282    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    3.4414    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7062    2.8778   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0599    1.8702    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8724    3.5453    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    1.6616    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    3.5607    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879    3.1078   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    1.8584    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327    2.8741    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    1.8357   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169    0.0004   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    1.1431   -2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 51120  1  0  0  0  0
 51121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O10/c1-22(9-10-25(42)30(44)26(43)21-50-36-33(47)31(45)32(46)34(51-36)35(48)49)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-47H,8-21H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33-,34-,36-,38-,39-,40+,41+/m0/s1

> <INCHI_KEY>
SSVGOKCWDNWMHB-DIFGBCKZSA-N

> <FORMULA>
C41H70O10

> <MOLECULAR_WEIGHT>
723.001

> <EXACT_MASS>
722.496898454

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
81.77873119208454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-6-{[(2R,3S,4S,7S)-7-[(1R,2R,5R,6S,9S,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.1373961386666664

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.147097590803831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2129768920444817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182452711156338

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
190.91420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-6-{[(2R,3S,4S,7S)-7-[(1R,2R,5R,6S,9S,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    2.0856   -1.1805   -2.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.4072   -2.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5075   -3.5399   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -3.4505   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -2.4751   -2.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0950   -2.7165   -3.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -2.6022   -1.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1406   -2.3848   -0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -1.7421   -2.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5063   -2.0246   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.2518   -1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    0.0795   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    1.4390   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7683    1.7366    0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    1.4348    1.6906 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0429    2.1330    2.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    2.0289    3.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.8984    1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    1.8217    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7046    1.0997    3.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    1.4996    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6212    0.1385    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    2.1767   -0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6806    3.4854    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -1.9959   -0.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5730   -3.0849   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -2.4816    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.0033    0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6437   -0.5163    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.9825   -1.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1818   -1.4466   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.9549   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    0.2590   -0.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7300    1.3230   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -0.1999    0.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5398   -0.9317    1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.5173    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -0.1910    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0479    0.2995    0.9308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9847   -0.0535   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5480   -0.5123    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9549   -0.1304    2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1963    1.3285    2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.086  -1.181  -2.978  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.581  -2.407  -2.274  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.507  -3.540  -2.283  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.841  -3.450  -1.681  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.812  -2.475  -2.240  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.095  -2.716  -3.593  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.182  -2.602  -1.553  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.141  -2.385  -0.199  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.220  -1.742  -2.212  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.506  -2.025  -1.746  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.919  -0.252  -1.999  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.017   0.080  -0.671  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.743   1.439  -0.527  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.768   1.737   0.380  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.039   1.435   1.691  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.043   2.133   2.558  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.099   2.029   3.788  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.056   2.898   1.971  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.396   1.822   2.182  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.705   1.100   3.335  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.489   1.500   1.159  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.621   0.139   0.985  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.025   2.177  -0.131  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.681   3.485   0.160  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.097  -1.996  -0.915  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.573  -3.085  -0.053  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.643  -2.482   0.625  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.526  -1.003   0.381  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.644  -0.516   1.231  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.054  -0.983  -1.054  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.182  -1.447  -1.881  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.544  -0.955  -1.470  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.507   0.259  -0.559  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.730   1.323  -1.296  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.737  -0.200   0.661  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.540  -0.932   1.676  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.950  -0.517   1.845  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.687  -0.191   0.591  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.048   0.300   0.931  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.985  -0.054  -0.175  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.548  -0.512   2.143  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.955  -0.130   2.542  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.196   1.329   2.670  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.440   2.218   1.742  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.175   3.528   2.517  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.259   2.625   0.554  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.067   1.701   1.421  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.234   2.671   0.660  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.860   2.071   0.462  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.869   0.776  -0.274  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.541   0.942  -1.645  0.00  0.00           C+0
HETATM   52  H   UNK     0       2.411  -0.413  -2.214  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.799  -1.350  -3.781  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.227  -0.630  -3.490  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.694  -2.739  -2.923  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.668  -3.821  -3.379  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.954  -4.442  -1.898  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.844  -3.324  -0.572  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.325  -4.472  -1.812  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.523  -1.423  -2.138  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.162  -1.855  -4.104  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.510  -3.669  -1.759  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.546  -1.626   0.021  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.241  -1.895  -3.310  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.562  -2.922  -1.330  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.639   0.343  -2.629  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.923  -0.001  -2.376  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.469   1.887  -1.518  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.937   0.320   1.838  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.240   3.881   1.712  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.492   2.919   2.381  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.648   1.362   3.573  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.432   1.947   1.481  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.395  -0.244   1.470  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.779   2.168  -0.919  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.000   4.144  -0.481  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.942  -1.513  -0.389  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.299  -3.400   0.749  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.349  -4.019  -0.610  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.615  -2.734   1.712  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.495  -2.976   0.112  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.199  -0.016   2.142  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.226   0.264   0.711  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.272  -1.321   1.609  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.477  -0.083  -1.357  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.260  -2.576  -1.871  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.986  -1.215  -2.949  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.181  -1.744  -0.995  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.100  -0.754  -2.428  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.336   2.233  -1.561  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.892   1.752  -0.701  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.404   0.987  -2.327  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.399   0.764   1.149  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.006  -0.781   2.665  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.520  -2.045   1.563  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.990   0.264   2.632  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.504  -1.387   2.314  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.825  -1.145   0.025  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.030  -0.287   0.161  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.631  -1.051  -0.580  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.096   0.649  -0.986  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.932  -0.143   3.017  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.502  -1.582   1.979  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.065  -0.561   3.591  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.747  -0.693   1.993  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.106   1.676   3.743  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.293   1.497   2.446  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.013   3.755   3.187  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.014   4.328   1.761  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.231   3.441   3.098  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.706   2.878  -0.349  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.060   1.870   0.295  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.872   3.545   0.798  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.561   1.662   2.444  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.062   3.561   1.345  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.688   3.108  -0.228  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.478   1.858   1.504  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.233   2.874   0.103  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.167   1.836  -1.704  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.017   0.000  -1.984  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.771   1.143  -2.453  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   25   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6    7   60                                             
CONECT    6    5   61                                                       
CONECT    7    5    8    9   62                                             
CONECT    8    7   63                                                       
CONECT    9    7   10   11   64                                             
CONECT   10    9   65                                                       
CONECT   11    9   12   66   67                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   23   68                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   19   69                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   70                                                       
CONECT   19   15   20   21   71                                             
CONECT   20   19   72                                                       
CONECT   21   19   22   23   73                                             
CONECT   22   21   74                                                       
CONECT   23   21   24   13   75                                             
CONECT   24   23   76                                                       
CONECT   25    2   26   30   77                                             
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   30   35                                             
CONECT   29   28   82   83   84                                             
CONECT   30   28   31   25   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   88   89                                             
CONECT   33   32   34   35   50                                             
CONECT   34   33   90   91   92                                             
CONECT   35   33   36   28   93                                             
CONECT   36   35   37   94   95                                             
CONECT   37   36   38   96   97                                             
CONECT   38   37   39   50   98                                             
CONECT   39   38   40   41   47                                             
CONECT   40   39   99  100  101                                             
CONECT   41   39   42  102  103                                             
CONECT   42   41   43  104  105                                             
CONECT   43   42   44  106  107                                             
CONECT   44   43   45   46   47                                             
CONECT   45   44  108  109  110                                             
CONECT   46   44  111  112  113                                             
CONECT   47   44   48   39  114                                             
CONECT   48   47   49  115  116                                             
CONECT   49   48   50  117  118                                             
CONECT   50   49   51   33   38                                             
CONECT   51   50  119  120  121                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  252    0
END
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3D PDB for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)

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SMILES for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)
[H]OC(=O)[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0023318 (35‐O‐α‐altruronopyranosylbacteriohopanetetrol)
InChI=1S/C41H70O10/c1-22(9-10-25(42)30(44)26(43)21-50-36-33(47)31(45)32(46)34(51-36)35(48)49)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-47H,8-21H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33-,34-,36-,38-,39-,40+,41+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
35-O-a-AltruronopyranosylbacteriohopanetetrolGenerator
35-O-Α-altruronopyranosylbacteriohopanetetrolGenerator
(2S,3S,4R,5S,6S)-6-{[(7S)-7-[(1R,2R,9S,14S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC41H70O10
Average Mass723.0010 Da
Monoisotopic Mass722.49690 Da
IUPAC Name(2S,3S,4R,5S,6S)-6-{[(2R,3S,4S,7S)-7-[(1R,2R,5R,6S,9S,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4R,5S,6S)-6-{[(2R,3S,4S,7S)-7-[(1R,2R,5R,6S,9S,10S,13S,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC(O)C(O)C(O)CO[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C
InChI Identifier
InChI=1S/C41H70O10/c1-22(9-10-25(42)30(44)26(43)21-50-36-33(47)31(45)32(46)34(51-36)35(48)49)23-13-18-38(4)24(23)14-19-40(6)28(38)11-12-29-39(5)17-8-16-37(2,3)27(39)15-20-41(29,40)7/h22-34,36,42-47H,8-21H2,1-7H3,(H,48,49)/t22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,32-,33-,34-,36-,38-,39-,40+,41+/m0/s1
InChI KeySSVGOKCWDNWMHB-DIFGBCKZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Prochlorothrix sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.66ALOGPS
logP5.14ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity190.91 m³·mol⁻¹ChemAxon
Polarizability81.78 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000212  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445005  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583143  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Simonin P, Jurgens UJ, Rohmer M: Bacterial triterpenoids of the hopane series from the prochlorophyte Prochlorothrix hollandica and their intracellular localization. Eur J Biochem. 1996 Nov 1;241(3):865-71. doi: 10.1111/j.1432-1033.1996.00865.x. [PubMed:8944776  ]