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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:22:55 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034526

Secondary Accession Numbers

HMDB34526

Metabolite Identification

Common Name

Bassic acid

Description

Bassic acid, also known as bassate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Bassic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307522D          

 35 39  0  0  0  0            999 V2000
    1.6591    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    4.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    4.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1580    3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3001    3.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    3.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    1.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    4.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
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 18  7  2  0  0  0  0
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 27  4  1  0  0  0  0
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 29  6  1  0  0  0  0
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 30 13  1  0  0  0  0
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 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 32 20  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
M  END

HMDB0034526
     RDKit          3D
Bassic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.7359    1.7791    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 81  1  0
M  END


  Mrv0541 05061307522D          

 35 39  0  0  0  0            999 V2000
    1.6591    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  9  2  0  0  0  0
 22  8  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29  6  1  0  0  0  0
 29 10  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 17  1  0  0  0  0
 32 20  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034526

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
FJGGNIPUSLFYJJ-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.912350220378876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
3.833579188333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.505423103721064

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.718422855313638

> <JCHEM_PKA_STRONGEST_BASIC>
-2.805111261169163

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
137.6107

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,10,11,12,12b,13,14b-dodecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034526
     RDKit          3D
Bassic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.7359    1.7791    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    1.3491   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.4258   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    0.0357   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.1146    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.1528   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.6591   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -1.0773   -2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -2.9044   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -2.0959    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -1.5003    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.8909   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -1.9747   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.1495   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    0.9889   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.8133   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    0.7568   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.8606   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    2.2919   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.6407   -1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -0.3411   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -1.5696   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    0.2513   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -0.5566   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.1595    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    1.2660    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -1.0874    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748   -0.8143    1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.0324    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.0090    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -1.3211    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.2364    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.5037    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.1843   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.2058   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    2.4917    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    0.9294    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    2.3680    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    2.5031   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    3.3944   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    2.2151   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    0.1586    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492   -0.1010   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -1.2323    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.0602   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -3.6577   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -3.0075   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -2.4137    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.7681    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -2.3380    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -3.0030   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.1078   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -1.8053   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.7493   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    1.7884   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -0.0381   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    1.7706   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    2.6632   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    2.9154   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    2.4628    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.2374   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.5670   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.4231   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.7675   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    1.2551   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -0.0869   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    1.0202    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    1.2442    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    2.2467    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -1.1335    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -2.0083    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -1.7032    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -1.6308    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5609    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.3142    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.1127    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.1546    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.2357    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.5056    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.9371   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    2.2201   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.097  11.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.117  11.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.561   6.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.905   1.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.560   4.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.877   6.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.894   8.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.227   7.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.227   3.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.894   3.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.441   9.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.774   5.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.441   8.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.107   6.085   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.774   9.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.895   6.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.885   1.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.560   7.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.774   8.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.228   5.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.561   3.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.227   6.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.228   3.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.441   6.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.107  10.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.561   5.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.895   3.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.560   6.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.894   5.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.107   7.625   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.358   0.378   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.562   6.085   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.562   3.005   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.441   5.315   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.775   7.625   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   18                                                       
CONECT    8    7   22                                                       
CONECT    9   10   21                                                       
CONECT   10    9   29                                                       
CONECT   11   13   25                                                       
CONECT   12   14   28                                                       
CONECT   13   11   30                                                       
CONECT   14   12   30                                                       
CONECT   15   19   25                                                       
CONECT   16   20   26                                                       
CONECT   17   27   31                                                       
CONECT   18    7   19   28                                                  
CONECT   19   15   18   30                                                  
CONECT   20   16   23   32                                                  
CONECT   21    9   26   27                                                  
CONECT   22    8   26   29                                                  
CONECT   23   20   27   33                                                  
CONECT   24   30   34   35                                                  
CONECT   25    1    2   11   15                                             
CONECT   26    3   16   21   22                                             
CONECT   27    4   17   21   23                                             
CONECT   28    5   12   18   29                                             
CONECT   29    6   10   22   28                                             
CONECT   30   13   14   19   24                                             
CONECT   31   17                                                            
CONECT   32   20                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   24                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034526
HETATM    1  C1  UNL     1       4.736   1.779   1.231  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.119   1.349  -0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.971   2.426  -0.766  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.872   0.036  -0.178  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.049  -1.115   0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.646  -1.153  -0.329  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.809  -1.659  -1.703  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.444  -1.077  -2.739  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.427  -2.904  -1.861  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.808  -2.096   0.518  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.542  -1.500   1.042  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.706  -0.891  -0.063  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.399  -1.975  -1.023  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.571   0.149  -0.678  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.018   0.989  -1.524  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.453   0.813  -1.786  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.149   0.757  -0.412  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.612   0.861  -0.465  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.036   2.292  -0.071  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.254   0.641  -1.820  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.426  -0.341  -1.725  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.959  -1.570  -1.332  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.427   0.251  -0.773  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.586  -0.557  -0.909  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.840   0.159   0.621  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.212   1.266   1.537  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.486  -1.087   1.235  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.875  -0.814   1.195  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.341  -0.032   0.469  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.810  -1.009   1.154  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.374  -1.321   1.049  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.560  -0.236   0.522  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.008   0.504   1.769  1.00  0.00           C  
HETATM   34  C29 UNL     1       2.996   0.184  -0.269  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.821   1.206  -0.983  1.00  0.00           C  
HETATM   36  H1  UNL     1       5.505   2.492   1.652  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.722   0.929   1.942  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.785   2.368   1.246  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.891   2.503  -0.136  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.432   3.394  -0.667  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.243   2.215  -1.822  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.705   0.159   0.560  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.349  -0.101  -1.155  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.021  -1.232   1.381  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.550  -2.060  -0.092  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.271  -3.658  -1.200  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.605  -3.007  -0.034  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.394  -2.414   1.435  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.820  -0.768   1.822  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.951  -2.338   1.488  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.707  -3.003  -0.667  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.654  -2.108  -1.326  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.943  -1.805  -1.975  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.629   1.749  -1.982  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.753   1.788  -2.262  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.610  -0.038  -2.414  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.765   1.771  -0.031  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.875   2.663  -0.650  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.156   2.915  -0.455  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.023   2.463   0.998  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.600   0.237  -2.583  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.702   1.567  -2.254  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.818  -0.423  -2.768  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.071  -1.767  -1.728  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.717   1.255  -1.083  1.00  0.00           H  
HETATM   66  H31 UNL     1      -7.308  -0.087  -1.364  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.192   1.020   2.064  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.483   1.244   2.399  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.384   2.247   1.110  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.228  -1.134   2.336  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.252  -2.008   0.732  1.00  0.00           H  
HETATM   72  H37 UNL     1      -7.308  -1.703   1.009  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.445  -1.631   1.834  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.055  -1.561   2.115  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.250  -2.314   0.548  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.859   1.113   1.529  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.058  -0.155   2.631  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.836   1.236   2.009  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.064   0.506   0.834  1.00  0.00           H  
HETATM   80  H45 UNL     1       4.100   0.937  -2.006  1.00  0.00           H  
HETATM   81  H46 UNL     1       3.355   2.220  -0.969  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   35
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   10   34
CONECT    7    8    8    9
CONECT    9   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   32
CONECT   13   51   52   53
CONECT   14   15   15   34
CONECT   15   16   54
CONECT   16   17   55   56
CONECT   17   18   32   57
CONECT   18   19   20   29
CONECT   19   58   59   60
CONECT   20   21   61   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   27   29
CONECT   26   67   68   69
CONECT   27   28   70   71
CONECT   28   72
CONECT   29   30   30
CONECT   30   31   73
CONECT   31   32   74   75
CONECT   32   33
CONECT   33   76   77   78
CONECT   34   35   79
CONECT   35   80   81
END

HMDB0034526
     RDKit          3D
Bassic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.7359    1.7791    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    1.3491   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.4258   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    0.0357   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.1146    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.1528   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.6591   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -1.0773   -2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -2.9044   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -2.0959    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -1.5003    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.8909   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -1.9747   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.1495   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    0.9889   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.8133   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    0.7568   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    0.8606   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    2.2919   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.6407   -1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -0.3411   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -1.5696   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    0.2513   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857   -0.5566   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.1595    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    1.2660    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -1.0874    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748   -0.8143    1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.0324    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.0090    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -1.3211    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.2364    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.5037    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.1843   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.2058   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    2.4917    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    0.9294    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    2.3680    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    2.5031   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    3.3944   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    2.2151   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    0.1586    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492   -0.1010   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -1.2323    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   -2.0602   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -3.6577   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -3.0075   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -2.4137    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.7681    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -2.3380    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -3.0030   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.1078   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -1.8053   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.7493   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    1.7884   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -0.0381   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    1.7706   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    2.6632   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    2.9154   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    2.4628    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.2374   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    1.5670   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.4231   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.7675   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    1.2551   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -0.0869   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916    1.0202    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    1.2442    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    2.2467    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277   -1.1335    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -2.0083    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -1.7032    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -1.6308    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5609    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.3142    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.1127    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.1546    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.2357    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.5056    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.9371   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    2.2201   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35  2  1  0
 34  6  1  0
 32 12  1  0
 32 17  1  0
 29 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bassate	Generator
Bassiaic acid	HMDB
Mimusopssapogenin	HMDB
10,11-Dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate	Generator
Bassic acid	MeSH

Chemical Formula

C₃₀H₄₆O₅

Average Molecular Weight

486.6832

Monoisotopic Molecular Weight

486.334524582

IUPAC Name

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid

Traditional Name

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,10,11,12,12b,13,14b-dodecahydropicene-4a-carboxylic acid

CAS Registry Number

465-01-0

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)

InChI Key

FJGGNIPUSLFYJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034526)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034526)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034526)

Source

Endogenous

Endogenous (HMDB: HMDB0034526)

Plant

Plant (HMDB: HMDB0034526)

Animal

Animal (HMDB: HMDB0034526)

Exogenous

Food

Food (HMDB: HMDB0034526)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034526)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034526)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034526)

Lipid metabolism pathway (HMDB: HMDB0034526)

Cellular process

Cell signaling (HMDB: HMDB0034526)

Biochemical process

Lipid transport (HMDB: HMDB0034526)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034526)

Molecular messenger

Signaling molecule (HMDB: HMDB0034526)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034526)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	319 - 324 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.068 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	4.92	ALOGPS
logP	3.83	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.61 m³·mol⁻¹	ChemAxon
Polarizability	55.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.125	31661259
DarkChem	[M-H]-	201.395	31661259
DeepCCS	[M-2H]-	251.078	30932474
DeepCCS	[M+Na]+	226.544	30932474
AllCCS	[M+H]+	217.8	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.2	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	217.4	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.97 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5653 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3032.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	725.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	784.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1274.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	602.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1803.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	507.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	239.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	325.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bassic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC34C)C2C1)C(O)=O	3244.6	Standard polar	33892256
Bassic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC34C)C2C1)C(O)=O	3702.5	Standard non polar	33892256
Bassic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC34C)C2C1)C(O)=O	4162.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bassic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5=CCC43C)C2C1	4083.9	Semi standard non polar	33892256
Bassic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5=CCC43C)C2C1	4082.2	Semi standard non polar	33892256
Bassic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	4075.2	Semi standard non polar	33892256
Bassic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC43C)C2C1	3980.5	Semi standard non polar	33892256
Bassic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5=CCC43C)C2C1	3937.9	Semi standard non polar	33892256
Bassic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5=CCC43C)C2C1	4047.2	Semi standard non polar	33892256
Bassic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	4022.9	Semi standard non polar	33892256
Bassic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5=CCC43C)C2C1	3941.6	Semi standard non polar	33892256
Bassic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	4025.1	Semi standard non polar	33892256
Bassic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	3951.4	Semi standard non polar	33892256
Bassic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5=CCC43C)C2C1	3879.5	Semi standard non polar	33892256
Bassic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	3868.8	Semi standard non polar	33892256
Bassic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	3996.4	Semi standard non polar	33892256
Bassic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	3870.2	Semi standard non polar	33892256
Bassic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5=CCC43C)C2C1	3842.5	Semi standard non polar	33892256
Bassic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5=CCC43C)C2C1	4312.2	Semi standard non polar	33892256
Bassic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5=CCC43C)C2C1	4309.2	Semi standard non polar	33892256
Bassic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4311.9	Semi standard non polar	33892256
Bassic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC43C)C2C1	4239.4	Semi standard non polar	33892256
Bassic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5=CCC43C)C2C1	4405.8	Semi standard non polar	33892256
Bassic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5=CCC43C)C2C1	4502.3	Semi standard non polar	33892256
Bassic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4462.7	Semi standard non polar	33892256
Bassic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5=CCC43C)C2C1	4407.7	Semi standard non polar	33892256
Bassic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4465.4	Semi standard non polar	33892256
Bassic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4433.5	Semi standard non polar	33892256
Bassic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5=CCC43C)C2C1	4523.1	Semi standard non polar	33892256
Bassic acid,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4497.8	Semi standard non polar	33892256
Bassic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4610.5	Semi standard non polar	33892256
Bassic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5=CCC43C)C2C1	4511.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bassic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0600-0001900000-19978a91e3f7056d25cc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bassic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 10V, Positive-QTOF	splash10-0gbi-0000900000-3efe81517f8b20c07aee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 20V, Positive-QTOF	splash10-0v4i-0000900000-56dec0a5bcadc2461ccf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 40V, Positive-QTOF	splash10-00di-2324900000-71b64dd828acea64cb7c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 10V, Negative-QTOF	splash10-000i-0000900000-f26238fd945ef9da4733	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 20V, Negative-QTOF	splash10-07il-0000900000-fc9b5b51e00209b414d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 40V, Negative-QTOF	splash10-06ri-1000900000-1352340a19c513bd4f35	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 10V, Positive-QTOF	splash10-00kr-0000900000-40e05f2d4d9fec0d9d15	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 20V, Positive-QTOF	splash10-1009-2425900000-899d2e7a48284ee67e84	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 40V, Positive-QTOF	splash10-0pbi-2904200000-ed2c1b543caf857a5f0a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 10V, Negative-QTOF	splash10-000i-0000900000-6a75a140e72d68a6c193	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 20V, Negative-QTOF	splash10-000i-0000900000-762c825298580f72193c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bassic acid 40V, Negative-QTOF	splash10-052r-3000900000-c0dd89aaa3bf966074c6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013027

KNApSAcK ID

C00054738

Chemspider ID

2930593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3698770

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Bassic acid (HMDB0034526)

MOL for HMDB0034526 (Bassic acid)

3D MOL for HMDB0034526 (Bassic acid)

3D SDF for HMDB0034526 (Bassic acid)

3D-SDF for HMDB0034526 (Bassic acid)

PDB for HMDB0034526 (Bassic acid)

3D PDB for HMDB0034526 (Bassic acid)

SMILES for HMDB0034526 (Bassic acid)

INCHI for HMDB0034526 (Bassic acid)

Structure for HMDB0034526 (Bassic acid)

3D Structure for HMDB0034526 (Bassic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra