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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:50:41 UTC

Update Date

2021-09-23 02:50:42 UTC

HMDB ID

HMDB0301827

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ent-Sandaracopimaradiene

Description

Ent-sandaracopimaradiene, also known as (-)-8(14),15-isopimaradiene or (-)-isopimara-8(14),15-diene, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, ent-sandaracopimaradiene is considered to be an isoprenoid lipid molecule. Ent-sandaracopimaradiene can be found in rice, which makes ent-sandaracopimaradiene a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301827
     RDKit          3D
ent-Sandaracopimaradiene
 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9665    1.9976   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.7400   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -0.2504   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4435   -1.4267    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.8124   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.6355   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.2746   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.3930   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -0.0199   -0.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9867    0.1788   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.1527   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    1.0293   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    0.7746    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    1.5525    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5033    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.1369    0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9455   -0.9068    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2059    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223   -0.1895    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.2956    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    2.3791   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    2.7132   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    0.4589   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -1.6482   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -2.2879    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -1.2003    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.4356   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.2751   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -0.6159   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.0912   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -1.7122   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7146   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -1.0007   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.3565   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -1.9798   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.8661   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    2.0798   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.5733   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.4513    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.0183    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    2.6475    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    1.2264    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.7798    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    2.2614    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8048    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.4611    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.2937    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    1.2652    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.3098    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.2651    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    1.4014    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.0548    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 18  6  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

  Mrv1652309272007472D          

 22 24  0  0  0  0            999 V2000
 9998.932710000.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.792110001.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.505410001.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.076810001.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6488 9999.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.648010000.3061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9335 9999.8936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6480 9998.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3625 9999.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3625 9999.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.219310000.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5048 9999.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.362410001.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.647910001.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.076910000.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.076910001.1302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9324 9998.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5050 9999.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9334 9999.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7031 9998.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7454 9998.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2191 9998.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 16  4  1  1  0  0  0
 11  7  1  0  0  0  0
 14  6  1  0  0  0  0
 10 15  2  0  0  0  0
  6  5  1  6  0  0  0
  7  1  1  1  0  0  0
 19 17  1  6  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19  8  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301827

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1

> <INCHI_KEY>
XDSYKASBVOZOAG-QGZVKYPTSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74907885152137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.8754919800000005

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
88.61759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-sandaracopimaradiene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0301827
     RDKit          3D
ent-Sandaracopimaradiene
 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9665    1.9976   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.7400   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -0.2504   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4435   -1.4267    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.8124   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.6355   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.2746   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.3930   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -0.0199   -0.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9867    0.1788   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.1527   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    1.0293   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    0.7746    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    1.5525    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5033    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.1369    0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9455   -0.9068    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2059    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223   -0.1895    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.2956    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    2.3791   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    2.7132   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    0.4589   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -1.6482   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -2.2879    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -1.2003    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.4356   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.2751   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -0.6159   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.0912   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -1.7122   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7146   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -1.0007   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.3565   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -1.9798   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.8661   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    2.0798   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.5733   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.4513    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.0183    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    2.6475    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    1.2264    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.7798    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    2.2614    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8048    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.4611    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.2937    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    1.2652    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.3098    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.2651    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    1.4014    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.0548    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 18  6  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6748668.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.0128669.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.3438668.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.6778670.314   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8666.0118665.697   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8666.0108667.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.6768666.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.0108664.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.3438664.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.3438666.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.3438667.239   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.0098666.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.3438669.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.0098668.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6778667.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.6778668.776   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0    8664.6748663.598   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0    8662.0098664.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.6768664.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8662.3798662.957   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8664.3258662.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8663.3428664.159   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    3   16                                                       
CONECT    3    2                                                            
CONECT    4   16                                                            
CONECT    5    6                                                            
CONECT    6    7   10   14    5                                             
CONECT    7    6   11    1   19                                             
CONECT    8    9   19                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11   12    7                                                       
CONECT   12   11   18                                                       
CONECT   13   14   16                                                       
CONECT   14   13    6                                                       
CONECT   15   16   10                                                       
CONECT   16   13   15    2    4                                             
CONECT   17   19                                                            
CONECT   18   22   12                                                       
CONECT   19   17   22    7    8                                             
CONECT   20   22                                                            
CONECT   21   22                                                            
CONECT   22   20   21   18   19                                             
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0301827
HETATM    1  C1  UNL     1       3.967   1.998  -0.980  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.344   0.740  -0.791  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.522  -0.250  -0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.443  -1.427   0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.452  -0.812  -0.900  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.147  -0.635  -0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.195  -1.275  -1.671  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.173  -1.393  -1.085  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.538  -0.020  -0.514  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.987   0.179  -0.367  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.723  -1.153  -0.589  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.482   1.029  -1.553  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.487   0.775   0.877  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.539   1.552   1.708  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.114   1.503   1.288  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.722   0.137   0.741  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.946  -0.907   1.765  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.743   0.206   0.415  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.622  -0.189   1.577  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.022   0.296   1.249  1.00  0.00           C  
HETATM   21  H1  UNL     1       3.017   2.379  -0.600  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.576   2.713  -1.519  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.323   0.459  -1.217  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.042  -1.648  -0.627  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.764  -2.288   0.483  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.070  -1.200   1.161  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.777  -1.436  -1.749  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.519  -2.275  -2.004  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.148  -0.616  -2.576  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.167  -2.091  -0.220  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.863  -1.712  -1.875  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.112   0.715  -1.238  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.743  -1.001  -0.179  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.861  -1.356  -1.672  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.225  -1.980  -0.059  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.558   0.866  -1.715  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.196   2.080  -1.432  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.973   0.573  -2.451  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.368   1.451   0.655  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.960  -0.018   1.532  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.819   2.647   1.768  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.569   1.226   2.791  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.474   1.780   2.151  1.00  0.00           H  
HETATM   44  H24 UNL     1      -0.936   2.261   0.491  1.00  0.00           H  
HETATM   45  H25 UNL     1      -0.277  -1.805   1.639  1.00  0.00           H  
HETATM   46  H26 UNL     1      -0.688  -0.461   2.771  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.957  -1.294   1.861  1.00  0.00           H  
HETATM   48  H28 UNL     1       1.040   1.265   0.157  1.00  0.00           H  
HETATM   49  H29 UNL     1       1.700  -1.310   1.635  1.00  0.00           H  
HETATM   50  H30 UNL     1       1.332   0.265   2.523  1.00  0.00           H  
HETATM   51  H31 UNL     1       2.971   1.401   1.185  1.00  0.00           H  
HETATM   52  H32 UNL     1       3.723   0.055   2.073  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5   20
CONECT    4   24   25   26
CONECT    5    6    6   27
CONECT    6    7   18
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   16   32
CONECT   10   11   12   13
CONECT   11   33   34   35
CONECT   12   36   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   18
CONECT   17   45   46   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   51   52
END

HMDB0301827
     RDKit          3D
ent-Sandaracopimaradiene
 52 54  0  0  0  0  0  0  0  0999 V2000
    3.9665    1.9976   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.7400   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -0.2504   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4435   -1.4267    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.8124   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.6355   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.2746   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.3930   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -0.0199   -0.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9867    0.1788   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.1527   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    1.0293   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    0.7746    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    1.5525    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5033    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.1369    0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9455   -0.9068    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2059    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223   -0.1895    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.2956    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    2.3791   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    2.7132   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    0.4589   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -1.6482   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -2.2879    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -1.2003    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.4356   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.2751   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -0.6159   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.0912   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -1.7122   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7146   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -1.0007   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.3565   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -1.9798   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    0.8661   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    2.0798   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.5733   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    1.4513    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.0183    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    2.6475    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    1.2264    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.7798    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    2.2614    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.8048    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.4611    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -1.2937    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    1.2652    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.3098    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.2651    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    1.4014    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.0548    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 18  6  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-8(14),15-Isopimaradiene	ChEBI
(-)-Isopimara-8(14),15-diene	ChEBI
(-)-Sandaracopimaradiene	ChEBI
(4AS,4BS,7R,10as)-1,1,4a,7-tetramethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene	ChEBI
Sandaracopimaradiene	ChEBI
13-Isopimaradiene	PhytoBank
8(14),15-Isopimaradiene	PhytoBank
Sandaracopimara-8(14),15-diene	PhytoBank

Chemical Formula

C₂₀H₃₂

Average Molecular Weight

272.4681

Monoisotopic Molecular Weight

272.250401024

IUPAC Name

(4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene

Traditional Name

(+)-sandaracopimaradiene

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C

InChI Identifier

InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1

InChI Key

XDSYKASBVOZOAG-QGZVKYPTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpene (CHEBI:63708 )
Pimarane diterpenoids (LMPR0104080001 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301827)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.81	ALOGPS
logP	5.88	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.62 m³·mol⁻¹	ChemAxon
Polarizability	34.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	170.959	32859911
AllCCS	[M+H-H2O]+	167.747	32859911
AllCCS	[M+Na]+	174.797	32859911
AllCCS	[M+NH4]+	173.94	32859911
AllCCS	[M-H]-	180.41	32859911
AllCCS	[M+Na-2H]-	180.791	32859911
AllCCS	[M+HCOO]-	181.343	32859911
DeepCCS	[M-2H]-	201.233	30932474
DeepCCS	[M+Na]+	176.187	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 10V, Positive-QTOF	splash10-00di-1190000000-a4730c8b32222c819c05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 20V, Positive-QTOF	splash10-0zmi-5390000000-e345de066d08449a3946	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 40V, Positive-QTOF	splash10-0udi-9470000000-4f85277e4e0587e4d5e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 10V, Negative-QTOF	splash10-00di-0090000000-8c348994acbdfbfe21cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 20V, Negative-QTOF	splash10-00di-0090000000-e5e885c3bf1310f7c4d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 40V, Negative-QTOF	splash10-0a4i-2190000000-1e097d3d03466bd8c1f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 10V, Positive-QTOF	splash10-00di-0090000000-d7bc71b0a1243d8cd010	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 20V, Positive-QTOF	splash10-00e9-6950000000-b2b8f2f31443b5572797	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 40V, Positive-QTOF	splash10-0uxs-8920000000-998358ea01ff56d68cf1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 10V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 20V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Sandaracopimaradiene 40V, Negative-QTOF	splash10-014i-0090000000-add5d2f3b6607d004148	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001468

KNApSAcK ID

C00049924

Chemspider ID

391683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

63708

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for ent-Sandaracopimaradiene (HMDB0301827)

MOL for HMDB0301827 (ent-Sandaracopimaradiene)

3D MOL for HMDB0301827 (ent-Sandaracopimaradiene)

3D SDF for HMDB0301827 (ent-Sandaracopimaradiene)

3D-SDF for HMDB0301827 (ent-Sandaracopimaradiene)

PDB for HMDB0301827 (ent-Sandaracopimaradiene)

3D PDB for HMDB0301827 (ent-Sandaracopimaradiene)

SMILES for HMDB0301827 (ent-Sandaracopimaradiene)

INCHI for HMDB0301827 (ent-Sandaracopimaradiene)

Structure for HMDB0301827 (ent-Sandaracopimaradiene)

3D Structure for HMDB0301827 (ent-Sandaracopimaradiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra