Hmdb loader

Showing metabocard for Fasciculic acid B (HMDB0036438)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:34:38 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036438
Secondary Accession Numbers
  • HMDB36438
Metabolite Identification
Common NameFasciculic acid B
DescriptionFasciculic acid B, also known as fasciculate b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fasciculic acid B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862875
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036438 (Fasciculic acid B)


  Mrv0541 05061309082D          

 45 48  0  0  0  0            999 V2000
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1359    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
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 15 14  1  0  0  0  0
 20  1  1  0  0  0  0
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 44 33  1  0  0  0  0
 45 24  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036438 (Fasciculic acid B)

HMDB0036438
     RDKit          3D
Fasciculic acid B
105108  0  0  0  0  0  0  0  0999 V2000
    5.0037   -0.2314    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -0.4169    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -1.9055    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -2.4818    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -1.9522    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.6971    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.3244   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -1.5921   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -2.0241   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -3.7121   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.3664    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    1.8461    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 81  1  0
 25 82  1  0
 26 83  1  0
 30 84  1  0
 30 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
M  END
Download

3D SDF for HMDB0036438 (Fasciculic acid B)


  Mrv0541 05061309082D          

 45 48  0  0  0  0            999 V2000
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -0.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 26  1  0  0  0  0
 33  6  1  0  0  0  0
 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34  7  1  0  0  0  0
 34 17  1  0  0  0  0
 34 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35  8  1  0  0  0  0
 35 15  1  0  0  0  0
 35 22  1  0  0  0  0
 36  9  1  0  0  0  0
 36 21  1  0  0  0  0
 36 27  1  0  0  0  0
 36 35  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  2  0  0  0  0
 42 30  1  0  0  0  0
 43 32  1  0  0  0  0
 44 33  1  0  0  0  0
 45 24  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036438

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)

> <INCHI_KEY>
SWRXIGFQDQTNKP-UHFFFAOYSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.8562

> <EXACT_MASS>
636.423733518

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9488486873696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.1767489199999965

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46851841454431

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7990745165389077

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29498582711192156

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
170.41480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036438 (Fasciculic acid B)

HMDB0036438
     RDKit          3D
Fasciculic acid B
105108  0  0  0  0  0  0  0  0999 V2000
    5.0037   -0.2314    2.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -0.4169    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -1.9055    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -2.4818    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -1.9522    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.6971    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.3244   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -1.5921   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -2.0241   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -3.7121   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.3664    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    1.8461    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    2.5285    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.5643    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.8946    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.8415    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.8991    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.3730   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -0.2142   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -1.3286   -1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.1845    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.7567    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    1.2544    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    1.4034    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    0.1375   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    0.6210    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.3523   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -0.8457    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -0.3990    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0346   -1.8893    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -2.2195   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829   -0.9578   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -2.5784   -1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320   -3.2817   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568   -4.5931   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491   -4.7979    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090   -5.6327   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    1.8250   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419    2.2333   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    2.9571   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    3.9196    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    3.7570   -1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    2.4318   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    3.4875   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    3.2972    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801   -0.0328    2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.6299    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -1.1651    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -0.0356    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.0153   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -2.4728    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -2.4638    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -3.5864    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -0.9174    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121   -2.2357    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -2.2361   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -0.6877   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037   -1.1992   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4744   -2.9194   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   -1.8202   -2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273   -1.1196   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -3.9616   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.1819   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    2.1909   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    2.1168    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    3.5022    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    2.6165   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    1.0513    3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    2.6746    2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.3882    2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.2536    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -0.5521   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    0.6476   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -1.1716   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.8090    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -0.4667    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.7206    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    0.4115    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    1.5936    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    2.1393    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -0.7658    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.0617   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.9179    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410   -1.4338    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418   -2.7637    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467   -0.4960   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -1.2439   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025   -0.2579   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -3.2913   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9986   -2.9203   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954   -3.3594   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3626   -6.2838   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.5034   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    1.9846    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827    3.4351    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    4.3004    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    4.8406    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    4.3987   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    3.0944   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479    4.4054   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.9667   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    3.6604   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    4.5119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    3.6407    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    3.8996    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 26 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 21 11  1  0
 43 23  1  0
 21 14  1  0
 45 16  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 20 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 30 84  1  0
 30 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
M  END
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PDB for HMDB0036438 (Fasciculic acid B)

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      -5.033   1.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.928   8.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.790   7.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.500  -0.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.339  -0.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.674   3.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.896   3.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.237   7.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.801   2.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.139   3.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.567   7.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.949   7.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.084   1.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.096   5.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.822   6.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.620   3.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.412   3.704   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.461   2.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.429   1.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.613   2.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.668   4.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.090   5.788   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.097   4.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.928   3.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.942   6.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.610   2.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.136   2.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.454   1.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.436   3.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.451   5.424   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.458   6.601   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.555   0.892   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.945   2.163   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.419   4.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.606   5.517   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.129   4.069   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.190   3.535   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.659   1.443   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.970   1.528   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.930  -0.192   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.959   4.518   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.967   5.695   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -11.771   1.838   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.216   0.647   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.920   2.798   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   13   20                                                       
CONECT   11   12   22                                                       
CONECT   12   11   25                                                       
CONECT   13   10   26                                                       
CONECT   14   15   21                                                       
CONECT   15   14   35                                                       
CONECT   16   23   27                                                       
CONECT   17   24   34                                                       
CONECT   18   28   33                                                       
CONECT   19   29   33                                                       
CONECT   20    1   10   21                                                  
CONECT   21   14   20   36                                                  
CONECT   22   11   23   35                                                  
CONECT   23   16   22   34                                                  
CONECT   24   17   30   45                                                  
CONECT   25   12   31   34                                                  
CONECT   26   13   32   37                                                  
CONECT   27   16   36   38                                                  
CONECT   28   18   39   40                                                  
CONECT   29   19   41   45                                                  
CONECT   30   24   31   42                                                  
CONECT   31    2    3   25   30                                             
CONECT   32    4    5   26   43                                             
CONECT   33    6   18   19   44                                             
CONECT   34    7   17   23   25                                             
CONECT   35    8   15   22   36                                             
CONECT   36    9   21   27   35                                             
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   32                                                            
CONECT   44   33                                                            
CONECT   45   24   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END
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3D PDB for HMDB0036438 (Fasciculic acid B)

COMPND    HMDB0036438
HETATM    1  C1  UNL     1       5.004  -0.231   2.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.753  -0.417   0.951  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.787  -1.905   0.566  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.110  -2.482   0.874  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.304  -1.952   0.177  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.404  -2.697   0.752  1.00  0.00           O  
HETATM    7  C6  UNL     1       7.401  -2.324  -1.293  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.475  -1.592  -2.203  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.827  -2.024  -1.797  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.234  -3.712  -1.461  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.699   0.366   0.302  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.027   1.846   0.446  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.692   2.529   0.223  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.773   1.564   0.969  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.888   1.895   2.436  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.392   1.841   0.551  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.471   0.899   0.194  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.025  -0.373  -0.339  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.495  -0.214  -0.649  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.996  -1.329  -1.268  1.00  0.00           O  
HETATM   21  C18 UNL     1       2.281   0.184   0.613  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.892  -0.757   1.681  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.920   1.254   0.374  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.187   1.403   1.806  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.828   0.137  -0.168  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.233   0.621   0.131  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.215  -0.352  -0.036  1.00  0.00           O  
HETATM   28  C24 UNL     1      -6.033  -0.846   0.938  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.910  -0.399   2.104  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.035  -1.889   0.582  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.984  -2.220  -0.871  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.283  -0.958  -1.689  1.00  0.00           C  
HETATM   33  O6  UNL     1      -5.652  -2.578  -1.166  1.00  0.00           O  
HETATM   34  C28 UNL     1      -7.932  -3.282  -1.319  1.00  0.00           C  
HETATM   35  C29 UNL     1      -7.757  -4.593  -0.689  1.00  0.00           C  
HETATM   36  O7  UNL     1      -6.849  -4.798   0.146  1.00  0.00           O  
HETATM   37  O8  UNL     1      -8.609  -5.633  -1.017  1.00  0.00           O  
HETATM   38  C30 UNL     1      -4.528   1.825  -0.691  1.00  0.00           C  
HETATM   39  O9  UNL     1      -5.842   2.233  -0.427  1.00  0.00           O  
HETATM   40  C31 UNL     1      -3.563   2.957  -0.542  1.00  0.00           C  
HETATM   41  C32 UNL     1      -3.889   3.920   0.548  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.663   3.757  -1.859  1.00  0.00           C  
HETATM   43  C34 UNL     1      -2.151   2.432  -0.521  1.00  0.00           C  
HETATM   44  C35 UNL     1      -1.104   3.488  -0.461  1.00  0.00           C  
HETATM   45  C36 UNL     1      -0.023   3.297   0.549  1.00  0.00           C  
HETATM   46  H1  UNL     1       6.080  -0.033   2.626  1.00  0.00           H  
HETATM   47  H2  UNL     1       4.460   0.630   2.783  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.807  -1.165   3.003  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.713  -0.036   0.469  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.519  -2.015  -0.486  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.032  -2.473   1.150  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.256  -2.464   1.988  1.00  0.00           H  
HETATM   53  H8  UNL     1       6.062  -3.586   0.637  1.00  0.00           H  
HETATM   54  H9  UNL     1       7.565  -0.917   0.293  1.00  0.00           H  
HETATM   55  H10 UNL     1       9.212  -2.236   0.418  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.631  -2.236  -2.555  1.00  0.00           H  
HETATM   57  H12 UNL     1       6.076  -0.688  -1.716  1.00  0.00           H  
HETATM   58  H13 UNL     1       7.004  -1.199  -3.118  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.474  -2.919  -1.665  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.785  -1.820  -2.887  1.00  0.00           H  
HETATM   61  H16 UNL     1       9.227  -1.120  -1.305  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.632  -3.962  -2.345  1.00  0.00           H  
HETATM   63  H18 UNL     1       3.846   0.182  -0.811  1.00  0.00           H  
HETATM   64  H19 UNL     1       4.738   2.191  -0.354  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.417   2.117   1.424  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.770   3.502   0.754  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.447   2.616  -0.845  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.633   1.051   3.103  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.118   2.675   2.653  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.850   2.388   2.695  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.194  -1.254   0.291  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.480  -0.552  -1.312  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.592   0.648  -1.341  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.237  -1.172  -2.236  1.00  0.00           H  
HETATM   75  H30 UNL     1       1.743  -1.809   1.328  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.850  -0.467   2.018  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.488  -0.721   2.614  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.548   0.411   2.217  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.249   1.594   2.412  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.906   2.139   2.136  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.586  -0.766   0.416  1.00  0.00           H  
HETATM   82  H37 UNL     1      -2.613   0.062  -1.237  1.00  0.00           H  
HETATM   83  H38 UNL     1      -4.247   0.918   1.210  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.041  -1.434   0.779  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.942  -2.764   1.221  1.00  0.00           H  
HETATM   86  H41 UNL     1      -6.347  -0.496  -2.073  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.861  -1.244  -2.590  1.00  0.00           H  
HETATM   88  H43 UNL     1      -7.902  -0.258  -1.103  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.692  -3.291  -1.867  1.00  0.00           H  
HETATM   90  H45 UNL     1      -8.999  -2.920  -1.229  1.00  0.00           H  
HETATM   91  H46 UNL     1      -7.795  -3.359  -2.440  1.00  0.00           H  
HETATM   92  H47 UNL     1      -8.363  -6.284  -1.734  1.00  0.00           H  
HETATM   93  H48 UNL     1      -4.538   1.503  -1.770  1.00  0.00           H  
HETATM   94  H49 UNL     1      -6.024   1.985   0.516  1.00  0.00           H  
HETATM   95  H50 UNL     1      -4.683   3.435   1.192  1.00  0.00           H  
HETATM   96  H51 UNL     1      -3.042   4.300   1.117  1.00  0.00           H  
HETATM   97  H52 UNL     1      -4.422   4.841   0.159  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.750   4.399  -1.888  1.00  0.00           H  
HETATM   99  H54 UNL     1      -3.673   3.094  -2.730  1.00  0.00           H  
HETATM  100  H55 UNL     1      -4.548   4.405  -1.760  1.00  0.00           H  
HETATM  101  H56 UNL     1      -2.049   1.967  -1.559  1.00  0.00           H  
HETATM  102  H57 UNL     1      -0.587   3.660  -1.455  1.00  0.00           H  
HETATM  103  H58 UNL     1      -1.542   4.512  -0.250  1.00  0.00           H  
HETATM  104  H59 UNL     1      -0.301   3.641   1.565  1.00  0.00           H  
HETATM  105  H60 UNL     1       0.857   3.900   0.248  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   11   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6    7   54
CONECT    6   55
CONECT    7    8    9   10
CONECT    8   56   57   58
CONECT    9   59   60   61
CONECT   10   62
CONECT   11   12   21   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   16   21
CONECT   15   68   69   70
CONECT   16   17   17   45
CONECT   17   18   23
CONECT   18   19   71   72
CONECT   19   20   21   73
CONECT   20   74
CONECT   21   22
CONECT   22   75   76   77
CONECT   23   24   25   43
CONECT   24   78   79   80
CONECT   25   26   81   82
CONECT   26   27   38   83
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   84   85
CONECT   31   32   33   34
CONECT   32   86   87   88
CONECT   33   89
CONECT   34   35   90   91
CONECT   35   36   36   37
CONECT   37   92
CONECT   38   39   40   93
CONECT   39   94
CONECT   40   41   42   43
CONECT   41   95   96   97
CONECT   42   98   99  100
CONECT   43   44  101
CONECT   44   45  102  103
CONECT   45  104  105
END
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SMILES for HMDB0036438 (Fasciculic acid B)

CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3
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INCHI for HMDB0036438 (Fasciculic acid B)

InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Fasciculate bGenerator
(+)-Fasciculic acid bHMDB
2-O-(3-Hydroxy-3-methylglutaryl) fasciculol bHMDB
5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoateGenerator
Fasciculic acid bMeSH
Chemical FormulaC36H60O9
Average Molecular Weight636.8562
Monoisotopic Molecular Weight636.423733518
IUPAC Name5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
Traditional Name5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
CAS Registry Number126882-55-1
SMILES
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3
InChI Identifier
InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)
InChI KeySWRXIGFQDQTNKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Tetrahydroxy bile acid, alcohol, or derivatives
  • 25-hydroxysteroid
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Steroid ester
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Dicarboxylic acid or derivatives
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point98 - 103 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP3.78ALOGPS
logP3.18ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.75 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity170.41 m³·mol⁻¹ChemAxon
Polarizability72.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+244.18731661259
DarkChem[M-H]-235.27431661259
DeepCCS[M-2H]-277.69230932474
DeepCCS[M+Na]+252.14630932474
AllCCS[M+H]+246.432859911
AllCCS[M+H-H2O]+245.832859911
AllCCS[M+NH4]+247.032859911
AllCCS[M+Na]+247.232859911
AllCCS[M-H]-232.432859911
AllCCS[M+Na-2H]-237.232859911
AllCCS[M+HCOO]-242.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fasciculic acid BCC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC33948.3Standard polar33892256
Fasciculic acid BCC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC33917.2Standard non polar33892256
Fasciculic acid BCC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC34625.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fasciculic acid B,1TMS,isomer #1CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34904.5Semi standard non polar33892256
Fasciculic acid B,1TMS,isomer #2CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34964.6Semi standard non polar33892256
Fasciculic acid B,1TMS,isomer #3CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34832.6Semi standard non polar33892256
Fasciculic acid B,1TMS,isomer #4CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34896.4Semi standard non polar33892256
Fasciculic acid B,1TMS,isomer #5CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34848.1Semi standard non polar33892256
Fasciculic acid B,1TMS,isomer #6CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34930.9Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #1CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34935.3Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #10CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34728.0Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #11CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34651.1Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #12CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34729.2Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #13CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC34792.1Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #14CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34864.5Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #15CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34781.3Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #2CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34735.7Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #3CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34855.0Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #4CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34777.4Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #5CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34865.0Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #6CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34815.7Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #7CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34915.3Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #8CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34849.7Semi standard non polar33892256
Fasciculic acid B,2TMS,isomer #9CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34941.2Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #1CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC34742.3Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #10CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34691.1Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #11CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34712.9Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #12CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34636.3Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #13CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34720.2Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #14CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC34776.4Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #15CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34851.4Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #16CC(CCC(O)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34759.2Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #17CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC34576.1Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #18CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34623.9Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #19CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34539.7Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #2CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34862.1Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #20CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34711.1Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #3CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34773.9Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #4CC(CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34879.8Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #5CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34637.7Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #6CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(C)(C)C1CC34570.6Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #7CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(C)(C)C1CC34637.5Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #8CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(C)(C)C1CC34718.0Semi standard non polar33892256
Fasciculic acid B,3TMS,isomer #9CC(CCC(O[Si](C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC34774.7Semi standard non polar33892256
Fasciculic acid B,1TBDMS,isomer #1CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC35139.3Semi standard non polar33892256
Fasciculic acid B,1TBDMS,isomer #2CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC35177.2Semi standard non polar33892256
Fasciculic acid B,1TBDMS,isomer #3CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC35053.4Semi standard non polar33892256
Fasciculic acid B,1TBDMS,isomer #4CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35124.1Semi standard non polar33892256
Fasciculic acid B,1TBDMS,isomer #5CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35082.1Semi standard non polar33892256
Fasciculic acid B,1TBDMS,isomer #6CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC35159.0Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #1CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC35384.0Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #10CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35174.8Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #11CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35120.2Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #12CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC35195.0Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #13CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35245.9Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #14CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC35330.7Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #15CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC35257.0Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #2CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC35196.4Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #3CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35311.4Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #4CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35252.7Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #5CC(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC35336.3Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #6CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC35257.0Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #7CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35354.5Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #8CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC35296.1Semi standard non polar33892256
Fasciculic acid B,2TBDMS,isomer #9CC(CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC35394.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-8106639000-230cdf41635c0157351a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fasciculic acid B GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B , negative-QTOFsplash10-002u-1300669000-4789717bafdeea95b8d32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B , positive-QTOFsplash10-000i-0941600000-c85dd6c16826abc847a22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B , positive-QTOFsplash10-000i-1941500000-ac4a2e2be5bb2787572d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B , positive-QTOFsplash10-000i-0952800000-d6b9ddbc52864d4fda3e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B 40V, Negative-QTOFsplash10-0uk9-0800900000-83dcbc771a48e807b27b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B 20V, Negative-QTOFsplash10-000i-0300039000-c60f7259f861d3b0e94b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Fasciculic acid B 10V, Negative-QTOFsplash10-000i-0000009000-c978cf47f07648838a702021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 10V, Positive-QTOFsplash10-0uxr-0100239000-a46dfcabb55db12f215a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 20V, Positive-QTOFsplash10-0fb9-3400689000-4fdbfa6ec39ee731a50c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 40V, Positive-QTOFsplash10-0fbi-4303942000-65756948120229f4186c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 10V, Negative-QTOFsplash10-00rf-1300296000-9b704787f3edf26a473d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 20V, Negative-QTOFsplash10-00dl-4500794000-4f7fcabbe5c9c06daf922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 40V, Negative-QTOFsplash10-009f-9600700000-db38180f9870bd39dd6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 10V, Positive-QTOFsplash10-0pdi-0001908000-5cab14077ccc359e45e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 20V, Positive-QTOFsplash10-0r00-3102936000-42ec5d830c0d55dcd7a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 40V, Positive-QTOFsplash10-0a73-9200000000-474088e540c76bf8a9162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 10V, Negative-QTOFsplash10-01b9-0200459000-d9d564ce1160e433793a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 20V, Negative-QTOFsplash10-0abc-8900601000-10e21c089d1c7311f3d92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fasciculic acid B 40V, Negative-QTOFsplash10-0abd-9100561000-83f5d50f5f3a0b9bbdeb2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015325
KNApSAcK IDC00034510
Chemspider ID22943367
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14506482
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.