NP-MRD: Showing NP-Card for n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid (NP0251724)

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Record Information

Version

2.0

Created at

2022-09-07 15:00:08 UTC

Updated at

2022-09-07 15:00:08 UTC

NP-MRD ID

NP0251724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid

Description

N-[(2S,3R,4R)-7-[(1R,2R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid is found in Nitrosomonas europaea. Based on a literature review very few articles have been published on N-[(2S,3R,4R)-7-[(1R,2R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217002D          

 56 60  0  0  1  0            999 V2000
    1.9863    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -8.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -9.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -9.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4152   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -9.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1297  -10.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -9.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8441   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -9.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876  -10.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020   -9.3257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7883   -8.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -8.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077   -9.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4927   -8.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557   -9.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106  -10.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176  -10.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696  -10.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3246  -10.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147   -9.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3667   -8.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737   -8.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286   -9.5628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2356   -9.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9807   -8.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7877   -9.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5946   -9.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8496  -10.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975  -10.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9972  -11.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9885  -11.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4906  -10.5189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9385  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316  -10.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8766  -10.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7904  -10.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  1  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  1  0  0  0
 33 35  1  0  0  0  0
 30 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
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 43 55  1  0  0  0  0
 38 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

147151  0  0  0  0  0  0  0  0999 V2000
   12.7357    3.2493    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5637    2.3262    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5515    0.9466    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443   -0.0196    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914   -0.1209   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3286   -0.5902   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -1.8962    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7894   -3.0354   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241   -3.5829   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643   -2.7482   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243   -1.7909   -2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   -2.5723   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681   -1.6980   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -0.6960   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    0.0986   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    1.1102    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    2.1714    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    1.1486    1.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    0.2182    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    0.9065    1.7814 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0125    1.9867    2.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.0135    2.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0184   -0.5021    3.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.0828    1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6013   -0.5443   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.0958    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.5751    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.8568    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2277   -1.7895   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.3273    0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5347    0.6119    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9295    1.6945    0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1378    0.5638   -0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8792   -0.0593   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -0.4596   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763    0.5982   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5249    1.5819   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995    1.2765    0.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1136    2.3607    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4813    1.8959    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1548    1.1066    0.4002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5956    0.7624    0.6835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8469    0.1300    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3637    2.0707    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8543    1.9007    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3852    0.9724   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5582   -0.2685   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8507   -0.7081   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0838   -1.3597    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9518    0.9981    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3884   -1.0150    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9083    0.8552   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4226   -0.8475   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7305    0.2122    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0477   -0.5041   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -1.8928    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716   -3.8783    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215   -4.4278   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5453   -3.4042   -3.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072217002D          

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M  END
> <DATABASE_ID>
NP0251724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCCCCCCCC(O)=NC[C@H](O)[C@H](O)[C@H](O)CCC(C)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C51H91NO4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-45(55)52-36-41(54)46(56)40(53)25-24-37(2)38-28-33-48(5)39(38)29-34-50(7)43(48)26-27-44-49(6)32-22-31-47(3,4)42(49)30-35-51(44,50)8/h14-15,37-44,46,53-54,56H,9-13,16-36H2,1-8H3,(H,52,55)/t37?,38-,39?,40-,41+,42+,43-,44-,46-,48+,49+,50-,51-/m1/s1

> <INCHI_KEY>
VVUXSAGBXAXMMD-ZZBPEHDDSA-N

> <FORMULA>
C51H91NO4

> <MOLECULAR_WEIGHT>
782.292

> <EXACT_MASS>
781.694810414

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
100.32063242702209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R)-7-[(1R,2R,6R,9S,10R,13R,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]hexadec-9-enimidic acid

> <JCHEM_LOGP>
13.237533015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.071187826027984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.137777186305431

> <JCHEM_PKA_STRONGEST_BASIC>
4.0050026548837545

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
235.81300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R)-7-[(1R,2R,6R,9S,10R,13R,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]hexadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Value	Source
N-[(2S,3R,4R)-7-[(1R,2R,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-Hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidate	Generator

Chemical Formula

C₅₁H₉₁NO₄

Average Mass

782.2920 Da

Monoisotopic Mass

781.69481 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCCCCCC(O)=NC[C@H](O)[C@H](O)[C@H](O)CCC(C)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C51H91NO4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-45(55)52-36-41(54)46(56)40(53)25-24-37(2)38-28-33-48(5)39(38)29-34-50(7)43(48)26-27-44-49(6)32-22-31-47(3,4)42(49)30-35-51(44,50)8/h14-15,37-44,46,53-54,56H,9-13,16-36H2,1-8H3,(H,52,55)/t37?,38-,39?,40-,41+,42+,43-,44-,46-,48+,49+,50-,51-/m1/s1

InChI Key

VVUXSAGBXAXMMD-ZZBPEHDDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nitrosomonas europaea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Bacteriohopanoids

Alternative Parents

Substituents

Sesquaterpenoid
Bacteriohopane skeleton
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
Steroid
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid (NP0251724)

MOL for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

3D MOL for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

3D SDF for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

3D-SDF for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

PDB for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

3D PDB for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

SMILES for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

INCHI for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

Structure for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)

3D Structure for NP0251724 (n-[(2s,3r,4r)-7-[(3r,5ar,5br,7as,11as,11br,13ar,13bs)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl]hexadec-9-enimidic acid)