NP-MRD: Showing NP-Card for Heliconol C (NP0006464)

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Record Information

Version

2.0

Created at

2020-12-09 03:28:35 UTC

Updated at

2021-07-15 16:54:52 UTC

NP-MRD ID

NP0006464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heliconol C

Provided By

NPAtlas

Description

9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-hexahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Heliconol C is found in Helicodendron giganteum. Based on a literature review very few articles have been published on 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-hexahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 51 52  0  0  0  0            999 V2000
    5.2332    3.1179   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    2.4779    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    2.9971    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.1263    0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0782    0.7179   -0.6526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5932   -0.6699   -0.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5428   -1.1178   -1.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0366   -2.4954   -0.9785 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3994   -2.5853    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2107   -1.6768    0.5307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8800   -1.9861   -0.4684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0640   -1.0966   -0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6549   -1.1904    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -0.0723    1.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6390    0.2596    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.1959    0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1336    1.2484    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8065    1.8484   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7249    1.9865   -1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.0537    0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9709    1.8187    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5993    1.1395    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2583    1.4342   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1655   -0.6180    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.3851   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8904   -3.2057   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1533   -2.3316    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.7672    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5464    1.3604   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 33  1  0  0  0  0
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  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  0  0  0  0
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 18 47  1  1  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  1  0  0  0
 23 51  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
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    5.6482    2.4779    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    2.9971    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.1263    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    0.7179   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5428   -1.1178   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9709    1.8187    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.3441   -0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0808    0.6014   -1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    2.7884    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2583    1.4342   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118283D          

 51 52  0  0  0  0            999 V2000
    5.2332    3.1179   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    2.4779    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7884    2.8815    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.3624   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.5684    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.6662   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.3604   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  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  1  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
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 12  1  0  0  0  0
 20 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  1  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  1  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006464

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c17-12-9-10-15(21)16(12,22)14(20)11(23-15)7-5-3-1-2-4-6-8-13(18)19/h11-12,14,17,20-22H,1-10H2,(H,18,19)/t11-,12+,14-,15-,16+/m1/s1

> <INCHI_KEY>
MJUTVWBUXZBUHW-IPQWEPCOSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.393

> <EXACT_MASS>
332.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79606288958276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-hexahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7638037180000001

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.6547632310137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952018794348458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3494741086567874

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
80.42469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    5.2332    3.1179   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    2.4779    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    2.9971    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.1263    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    0.7179   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.6699   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.1178   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -2.4954   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -2.5853    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.6768    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -1.9861   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -1.0966   -0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6549   -1.1904    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -0.0723    1.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6390    0.2596    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.1959    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.2484    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    1.8484   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7249    1.9865   -1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.0537    0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9709    1.8187    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.3441   -0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0808    0.6014   -1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    2.7884    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.1395    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    0.3674    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.4342   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.7187   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.6180    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.3851   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.3749   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.0784   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -3.2057   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -2.8035   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -3.6110    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.3316    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.7672    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -0.6353    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.8322   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -3.0296   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -1.4554   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -0.2321    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.7420   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -0.6670    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    1.2670   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    1.7035    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    2.8815    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.3624   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.5684    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.6662   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.3604   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  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  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 12  1  0
 20 14  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 21 49  1  0
 22 50  1  1
 23 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       5.233   3.118  -0.882  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.648   2.478   0.098  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.602   2.997   0.943  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.111   1.126   0.371  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.078   0.718  -0.653  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.593  -0.670  -0.288  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.543  -1.118  -1.306  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.037  -2.495  -0.979  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.399  -2.585   0.365  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.211  -1.677   0.531  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.880  -1.986  -0.468  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.064  -1.097  -0.318  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.655  -1.190   0.934  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.439  -0.072   1.073  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.639   0.260   2.415  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.785  -0.196   0.422  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.134   1.248   0.127  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.807   1.848  -0.291  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.725   1.986  -1.651  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.725   1.054   0.342  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.971   1.819   1.252  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.816   0.344  -0.601  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.081   0.601  -1.943  0.00  0.00           O+0
HETATM   24  H   UNK     0       7.565   2.788   0.777  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.599   1.139   1.359  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.908   0.367   0.436  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.258   1.434  -0.699  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.575   0.719  -1.654  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.166  -0.618   0.719  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.428  -1.385  -0.314  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.718  -0.375  -1.365  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.054  -1.078  -2.289  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.890  -3.206  -0.995  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.372  -2.804  -1.810  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.056  -3.611   0.605  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.153  -2.332   1.136  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.179  -1.767   1.565  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.568  -0.635   0.411  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.459  -1.832  -1.483  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.211  -3.030  -0.287  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.838  -1.455  -1.055  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.455  -0.232   2.726  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.783  -0.742  -0.521  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.522  -0.667   1.119  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.889   1.267  -0.664  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.492   1.704   1.085  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.788   2.882   0.166  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.590   2.362  -1.968  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.535   2.568   1.579  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.759   0.666  -0.428  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.546   1.360  -2.303  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   24                                                       
CONECT    4    2    5   25   26                                             
CONECT    5    4    6   27   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   22   41                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14   42                                                       
CONECT   16   14   17   43   44                                             
CONECT   17   16   18   45   46                                             
CONECT   18   17   19   20   47                                             
CONECT   19   18   48                                                       
CONECT   20   18   21   22   14                                             
CONECT   21   20   49                                                       
CONECT   22   20   23   12   50                                             
CONECT   23   22   51                                                       
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    5.2332    3.1179   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    2.4779    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    2.9971    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.1263    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    0.7179   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.6699   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.1178   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -2.4954   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -2.5853    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.6768    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -1.9861   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -1.0966   -0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6549   -1.1904    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -0.0723    1.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6390    0.2596    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.1959    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.2484    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065    1.8484   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7249    1.9865   -1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.0537    0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9709    1.8187    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.3441   -0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0808    0.6014   -1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    2.7884    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.1395    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    0.3674    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.4342   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.7187   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.6180    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.3851   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.3749   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.0784   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -3.2057   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -2.8035   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -3.6110    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.3316    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.7672    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -0.6353    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.8322   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -3.0296   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -1.4554   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -0.2321    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.7420   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -0.6670    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    1.2670   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    1.7035    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    2.8815    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.3624   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.5684    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.6662   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.3604   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  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  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 12  1  0
 20 14  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  6
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 21 49  1  0
 22 50  1  1
 23 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-[(2R,3R,3AS,4S,6ar)-3,3a,4,6a-tetrahydroxy-hexahydro-2H-cyclopenta[b]furan-2-yl]nonanoate	Generator

Chemical Formula

C₁₆H₂₈O₇

Average Mass

332.3930 Da

Monoisotopic Mass

332.18350 Da

IUPAC Name

9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-hexahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid

Traditional Name

9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1CC[C@@]2(O)O[C@H](CCCCCCCCC(O)=O)[C@@H](O)[C@@]12O

InChI Identifier

InChI=1S/C16H28O7/c17-12-9-10-15(21)16(12,22)14(20)11(23-15)7-5-3-1-2-4-6-8-13(18)19/h11-12,14,17,20-22H,1-10H2,(H,18,19)/t11-,12+,14-,15-,16+/m1/s1

InChI Key

MJUTVWBUXZBUHW-IPQWEPCOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Helicodendron giganteum	NPAtlas	16836363

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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
logP	0.51	ALOGPS
logP	0.76	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.42 m³·mol⁻¹	ChemAxon
Polarizability	34.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000668

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10019595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11845121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Heliconol C (NP0006464)

MOL for NP0006464 (Heliconol C)

3D MOL for NP0006464 (Heliconol C)

3D SDF for NP0006464 (Heliconol C)

3D-SDF for NP0006464 (Heliconol C)

PDB for NP0006464 (Heliconol C)

3D PDB for NP0006464 (Heliconol C)

SMILES for NP0006464 (Heliconol C)

INCHI for NP0006464 (Heliconol C)

Structure for NP0006464 (Heliconol C)

3D Structure for NP0006464 (Heliconol C)