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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:28:28 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037233

Secondary Accession Numbers

HMDB37233

Metabolite Identification

Common Name

Rosmaridiphenol

Description

Rosmaridiphenol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Rosmaridiphenol.

Structure

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

HMDB0037233
     RDKit          3D
Rosmaridiphenol
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2460    1.1167   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.4870    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.2177    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.0214    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.8108   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.4103   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.8181    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.6378    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -2.8573    1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.2429    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.0123    1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.4835    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.7315    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -1.0460    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.6516   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.2375   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.2512   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    0.7927    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    0.2672    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    2.3001    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.4646    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.9817   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.4931   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    1.1482   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    0.4114   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.0725   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.4917    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.3397    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978    0.4990    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -1.1458    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.7669   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -3.4671    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -2.9327    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.4686    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.4245   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.7691   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -1.6748   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -1.6333   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.6611   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.6290   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    0.2216    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    1.0082    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.7151    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    2.5134    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.8088    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.7243   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.8121    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    1.8416   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    0.2448   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.0719    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.2265   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 21 14  1  0
 23  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

  Mrv0541 05061309392D          

 23 25  0  0  0  0            999 V2000
   -2.3044    1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3

> <INCHI_KEY>
WIEOUDNBMYRSRD-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64433427409582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.856054859

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941658750282933

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535067614115158

> <JCHEM_PKA_STRONGEST_BASIC>
-5.329823483658896

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.62689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037233
     RDKit          3D
Rosmaridiphenol
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2460    1.1167   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.4870    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.2177    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.0214    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.8108   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.4103   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.8181    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.6378    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -2.8573    1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.2429    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.0123    1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.4835    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.7315    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -1.0460    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.6516   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.2375   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.2512   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    0.7927    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    0.2672    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    2.3001    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.4646    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.9817   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.4931   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    1.1482   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    0.4114   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.0725   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.4917    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.3397    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978    0.4990    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -1.1458    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.7669   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -3.4671    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -2.9327    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.4686    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.4245   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.7691   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -1.6748   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -1.6333   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.6611   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.6290   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    0.2216    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    1.0082    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.7151    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    2.5134    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.8088    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.7243   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.8121    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    1.8416   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    0.2448   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.0719    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.2265   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 21 14  1  0
 23  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.302   3.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.515   0.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.059   0.631   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.129   0.191   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.618   4.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.146   4.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.860   0.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.400   0.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.960   2.609   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.572   1.561   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.173   2.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.899   2.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.017   3.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.701   2.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.360   2.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.242   3.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.630   4.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.358   4.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.113   4.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.831   1.561   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.630   5.725   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.487   5.158   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.456   6.066   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   15                                                       
CONECT    9    5   20                                                       
CONECT   10   12   14                                                       
CONECT   11    1    2   14                                                  
CONECT   12    7   10   16                                                  
CONECT   13    6   15   17                                                  
CONECT   14   10   11   18                                                  
CONECT   15    8   13   20                                                  
CONECT   16   12   17   19                                                  
CONECT   17   13   16   21                                                  
CONECT   18   14   19   22                                                  
CONECT   19   16   18   23                                                  
CONECT   20    3    4    9   15                                             
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0037233
HETATM    1  C1  UNL     1       5.246   1.117  -1.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.774   0.487   0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.805  -0.218   0.909  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.397  -0.021   0.165  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.370   0.811  -0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.023   0.410  -0.205  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.770  -0.818   0.329  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.791  -1.638   0.783  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.475  -2.857   1.324  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.103  -1.243   0.706  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.143  -2.012   1.138  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.497  -1.484   0.411  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.382  -2.732   0.621  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.887  -1.046   0.308  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.540  -1.652  -0.903  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.013  -1.238  -0.993  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.073   0.251  -1.050  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.477   0.793   0.246  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.314   0.267   1.369  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.689   2.300   0.225  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.021   0.465   0.325  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.279   0.982  -0.872  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.097   1.493  -0.569  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.433   1.148  -1.885  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.057   0.411  -1.568  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.765   2.072  -0.995  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.623   1.492   0.835  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.554  -0.340   2.009  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.698   0.499   0.977  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.222  -1.146   0.502  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.556   1.767  -0.727  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.178  -3.467   1.646  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.091  -2.933   1.563  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.411  -1.469   1.187  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.079  -1.424  -1.858  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.590  -2.769  -0.737  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.415  -1.675  -1.916  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.552  -1.633  -0.094  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.096   0.661  -1.160  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.472   0.629  -1.871  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.396   0.222   1.045  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.342   1.008   2.226  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.085  -0.715   1.752  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.714   2.513   0.647  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.998   2.809   0.932  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.694   2.724  -0.794  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.594   0.812   1.267  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.827   1.842  -1.351  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.166   0.245  -1.685  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.043   2.072   0.423  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.475   2.227  -1.301  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5    5   10
CONECT    5    6   31
CONECT    6    7    7   23
CONECT    7    8   12
CONECT    8    9   10   10
CONECT    9   32
CONECT   10   11
CONECT   11   33
CONECT   12   13   13   14
CONECT   14   15   21   34
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   18   39   40
CONECT   18   19   20   21
CONECT   19   41   42   43
CONECT   20   44   45   46
CONECT   21   22   47
CONECT   22   23   48   49
CONECT   23   50   51
END

HMDB0037233
     RDKit          3D
Rosmaridiphenol
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2460    1.1167   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.4870    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.2177    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.0214    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.8108   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.4103   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.8181    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.6378    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -2.8573    1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.2429    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.0123    1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.4835    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.7315    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -1.0460    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.6516   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.2375   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.2512   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    0.7927    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    0.2672    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    2.3001    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.4646    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.9817   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.4931   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    1.1482   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    0.4114   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.0725   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.4917    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.3397    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978    0.4990    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -1.1458    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.7669   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -3.4671    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -2.9327    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.4686    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.4245   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.7691   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -1.6748   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -1.6333   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.6611   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.6290   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962    0.2216    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    1.0082    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.7151    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    2.5134    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.8088    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.7243   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.8121    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    1.8416   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    0.2448   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.0719    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.2265   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 21 14  1  0
 23  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rosmaridiphenol	MeSH

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Weight

316.4345

Monoisotopic Molecular Weight

316.203844762

IUPAC Name

4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

Traditional Name

4,5-dihydroxy-6-isopropyl-12,12-dimethyltricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one

CAS Registry Number

91729-95-2

SMILES

CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1

InChI Identifier

InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3

InChI Key

WIEOUDNBMYRSRD-UHFFFAOYSA-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

Diterpenoid
Abeoabietane diterpenoid
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037233)

Source

Endogenous

Endogenous (HMDB: HMDB0037233)

Plant

Plant (HMDB: HMDB0037233)

Animal

Animal (HMDB: HMDB0037233)

Exogenous

Food

Food (HMDB: HMDB0037233)

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037233)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037233)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037233)

Lipid metabolism pathway (HMDB: HMDB0037233)

Cellular process

Cell signaling (HMDB: HMDB0037233)

Biochemical process

Lipid transport (HMDB: HMDB0037233)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 184 °C	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
Water Solubility	0.035 g/L	ALOGPS
logP	4.4	ALOGPS
logP	5.86	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.63 m³·mol⁻¹	ChemAxon
Polarizability	36.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.483	31661259
DarkChem	[M-H]-	174.9	31661259
DeepCCS	[M+H]+	187.291	30932474
DeepCCS	[M-H]-	184.933	30932474
DeepCCS	[M-2H]-	218.057	30932474
DeepCCS	[M+Na]+	193.384	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.6	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rosmaridiphenol	CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1	3130.0	Standard polar	33892256
Rosmaridiphenol	CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1	2742.5	Standard non polar	33892256
Rosmaridiphenol	CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1	2700.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rosmaridiphenol,1TMS,isomer #1	CC(C)C1=CC2=C(C(=O)C3CCCC(C)(C)C3CC2)C(O)=C1O[Si](C)(C)C	2650.5	Semi standard non polar	33892256
Rosmaridiphenol,1TMS,isomer #2	CC(C)C1=CC2=C(C(=O)C3CCCC(C)(C)C3CC2)C(O[Si](C)(C)C)=C1O	2635.0	Semi standard non polar	33892256
Rosmaridiphenol,2TMS,isomer #1	CC(C)C1=CC2=C(C(=O)C3CCCC(C)(C)C3CC2)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2614.8	Semi standard non polar	33892256
Rosmaridiphenol,1TBDMS,isomer #1	CC(C)C1=CC2=C(C(=O)C3CCCC(C)(C)C3CC2)C(O)=C1O[Si](C)(C)C(C)(C)C	2890.8	Semi standard non polar	33892256
Rosmaridiphenol,1TBDMS,isomer #2	CC(C)C1=CC2=C(C(=O)C3CCCC(C)(C)C3CC2)C(O[Si](C)(C)C(C)(C)C)=C1O	2851.1	Semi standard non polar	33892256
Rosmaridiphenol,2TBDMS,isomer #1	CC(C)C1=CC2=C(C(=O)C3CCCC(C)(C)C3CC2)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3040.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rosmaridiphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-3984000000-306db99f6c51c0ccae56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rosmaridiphenol GC-MS (2 TMS) - 70eV, Positive	splash10-000b-2306900000-61949be8d07537336f98	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rosmaridiphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 10V, Positive-QTOF	splash10-014i-0039000000-5faf4115e4870f6588d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 20V, Positive-QTOF	splash10-016r-4494000000-96ba9580564f0eff94e8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 40V, Positive-QTOF	splash10-0pwl-9251000000-6d53de5aaf6fe395b7ea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 10V, Negative-QTOF	splash10-014i-0009000000-e6b9985a1f3bef28c681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 20V, Negative-QTOF	splash10-014i-0039000000-0b7e2bef970a1eabf6e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 40V, Negative-QTOF	splash10-059b-1290000000-899e0c12e8086a301f37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 10V, Positive-QTOF	splash10-014i-0019000000-6944b6d66f3ccd4e5117	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 20V, Positive-QTOF	splash10-014i-1089000000-c7e4474785030bfbfc3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 40V, Positive-QTOF	splash10-0a4l-5591000000-5a7a6be628d5fea203fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 10V, Negative-QTOF	splash10-014i-0009000000-d337ec43015bf5d00be6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 20V, Negative-QTOF	splash10-014i-0009000000-e219bbfbf42cfdb82984	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rosmaridiphenol 40V, Negative-QTOF	splash10-0f6t-0491000000-dad6ced0dd07ee1ccc61	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016240

KNApSAcK ID

Not Available

Chemspider ID

8080670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9905016

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Rosmaridiphenol (HMDB0037233)

MOL for HMDB0037233 (Rosmaridiphenol)

3D MOL for HMDB0037233 (Rosmaridiphenol)

3D SDF for HMDB0037233 (Rosmaridiphenol)

3D-SDF for HMDB0037233 (Rosmaridiphenol)

PDB for HMDB0037233 (Rosmaridiphenol)

3D PDB for HMDB0037233 (Rosmaridiphenol)

SMILES for HMDB0037233 (Rosmaridiphenol)

INCHI for HMDB0037233 (Rosmaridiphenol)

Structure for HMDB0037233 (Rosmaridiphenol)

3D Structure for HMDB0037233 (Rosmaridiphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra