Showing NP-Card for Igniaren C (NP0008551)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:06:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:00:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008551 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Igniaren C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Igniaren C belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Igniaren C is found in Phellinus igniarius. It was first documented in 2009 (PMID: 19557671). Based on a literature review very few articles have been published on Igniaren C (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008551 (Igniaren C)Mrv1652307012119563D 82 85 0 0 0 0 999 V2000 6.5567 0.8478 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 0.0254 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -0.3220 -0.7378 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0773 0.1393 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2591 1.5359 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1460 0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4855 0.4457 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.2709 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7602 -0.4025 -1.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3132 -0.9285 -1.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4590 0.1725 -0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2642 1.4254 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -0.1498 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 0.6609 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 1.7629 0.7579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3017 1.3594 1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2235 0.1894 0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1496 -1.0714 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 0.4700 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9639 -0.0710 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 1.7917 0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1250 1.6791 0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7568 0.5770 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6415 0.7810 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.7060 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6550 -1.9161 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -0.4743 -0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8012 -1.7281 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5356 -1.2868 -1.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0243 -0.5427 0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4240 0.0099 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 -2.0554 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 1.1514 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 1.2550 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 0.0714 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.4516 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -0.2864 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 1.6929 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2639 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.1357 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 1.5170 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.2518 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.3872 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 0.2835 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.3380 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -1.9090 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.9352 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 1.2617 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 2.2347 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.7506 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 2.6517 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 2.1215 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.2471 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 2.2413 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.5098 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.8574 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -0.8565 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -1.1827 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.4446 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 0.0761 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 2.4106 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.2967 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 1.5967 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 2.6436 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8179 0.5014 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 1.5174 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -0.8154 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 -2.8010 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -1.8436 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 -1.9776 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.0437 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.3880 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -2.2226 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -0.9267 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1452 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.1767 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 1.1091 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -0.4816 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7950 -0.3064 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.4443 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0217 -2.3532 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -2.4933 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 8 1 0 0 0 0 27 19 1 0 0 0 0 17 11 1 0 0 0 0 29 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 1 0 0 0 5 38 1 0 0 0 0 6 39 1 1 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 6 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 1 0 0 0 24 66 1 0 0 0 0 25 67 1 1 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 6 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 1 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END 3D MOL for NP0008551 (Igniaren C)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 6.5567 0.8478 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 0.0254 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -0.3220 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 0.1393 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2591 1.5359 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1460 0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4855 0.4457 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.2709 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7602 -0.4025 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.9285 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.1725 -0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2642 1.4254 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -0.1498 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 0.6609 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 1.7629 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 1.3594 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 0.1894 0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1496 -1.0714 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 0.4700 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9639 -0.0710 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 1.7917 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 1.6791 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.5770 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6415 0.7810 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.7060 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6550 -1.9161 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -0.4743 -0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8012 -1.7281 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -1.2868 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 -0.5427 0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4240 0.0099 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 -2.0554 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 1.1514 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 1.2550 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 0.0714 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.4516 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -0.2864 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 1.6929 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2639 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.1357 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 1.5170 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.2518 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.3872 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 0.2835 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.3380 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -1.9090 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.9352 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 1.2617 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 2.2347 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.7506 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 2.6517 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 2.1215 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.2471 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 2.2413 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.5098 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.8574 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -0.8565 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -1.1827 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.4446 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 0.0761 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 2.4106 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.2967 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 1.5967 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 2.6436 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8179 0.5014 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 1.5174 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -0.8154 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 -2.8010 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -1.8436 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 -1.9776 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.0437 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.3880 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -2.2226 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -0.9267 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1452 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.1767 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 1.1091 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -0.4816 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7950 -0.3064 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.4443 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0217 -2.3532 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -2.4933 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 14 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 17 8 1 0 27 19 1 0 17 11 1 0 29 13 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 1 5 38 1 0 6 39 1 1 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 12 48 1 0 12 49 1 0 12 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 1 24 66 1 0 25 67 1 1 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 30 76 1 1 31 77 1 0 31 78 1 0 31 79 1 0 32 80 1 0 32 81 1 0 32 82 1 0 M END 3D SDF for NP0008551 (Igniaren C)Mrv1652307012119563D 82 85 0 0 0 0 999 V2000 6.5567 0.8478 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 0.0254 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -0.3220 -0.7378 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0773 0.1393 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2591 1.5359 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1460 0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4855 0.4457 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.2709 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7602 -0.4025 -1.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3132 -0.9285 -1.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4590 0.1725 -0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2642 1.4254 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -0.1498 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 0.6609 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 1.7629 0.7579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3017 1.3594 1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2235 0.1894 0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1496 -1.0714 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 0.4700 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9639 -0.0710 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 1.7917 0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1250 1.6791 0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7568 0.5770 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6415 0.7810 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.7060 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6550 -1.9161 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -0.4743 -0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8012 -1.7281 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5356 -1.2868 -1.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0243 -0.5427 0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4240 0.0099 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 -2.0554 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 1.1514 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 1.2550 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 0.0714 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.4516 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -0.2864 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 1.6929 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2639 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.1357 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 1.5170 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.2518 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.3872 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 0.2835 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.3380 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -1.9090 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.9352 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 1.2617 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 2.2347 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.7506 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 2.6517 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 2.1215 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.2471 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 2.2413 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.5098 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.8574 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -0.8565 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -1.1827 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.4446 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 0.0761 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 2.4106 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.2967 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 1.5967 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 2.6436 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8179 0.5014 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 1.5174 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -0.8154 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 -2.8010 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -1.8436 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 -1.9776 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.0437 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.3880 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -2.2226 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -0.9267 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1452 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.1767 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 1.1091 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -0.4816 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7950 -0.3064 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.4443 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0217 -2.3532 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -2.4933 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 8 1 0 0 0 0 27 19 1 0 0 0 0 17 11 1 0 0 0 0 29 13 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 1 0 0 0 5 38 1 0 0 0 0 6 39 1 1 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 6 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 1 0 0 0 24 66 1 0 0 0 0 25 67 1 1 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 6 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 1 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > <DATABASE_ID> NP0008551 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h18,20-23,26-27,31-32H,3,9-17H2,1-2,4-8H3/t20-,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1 > <INCHI_KEY> SJGDDDWMCGNKNE-DNAHYVPOSA-N > <FORMULA> C30H50O2 > <MOLECULAR_WEIGHT> 442.728 > <EXACT_MASS> 442.38108085 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 55.49062182779708 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol > <ALOGPS_LOGP> 5.88 > <JCHEM_LOGP> 6.364859640666666 > <ALOGPS_LOGS> -5.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.718990973040906 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.95724607023405 > <JCHEM_PKA_STRONGEST_BASIC> -0.5690788164576538 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 135.2152 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.73e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008551 (Igniaren C)RDKit 3D 82 85 0 0 0 0 0 0 0 0999 V2000 6.5567 0.8478 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 0.0254 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -0.3220 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 0.1393 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2591 1.5359 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1460 0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4855 0.4457 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.2709 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7602 -0.4025 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.9285 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.1725 -0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2642 1.4254 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -0.1498 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 0.6609 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 1.7629 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 1.3594 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 0.1894 0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1496 -1.0714 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 0.4700 0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9639 -0.0710 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 1.7917 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 1.6791 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.5770 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6415 0.7810 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.7060 0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6550 -1.9161 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -0.4743 -0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8012 -1.7281 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -1.2868 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 -0.5427 0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4240 0.0099 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 -2.0554 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 1.1514 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 1.2550 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 0.0714 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.4516 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -0.2864 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 1.6929 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2639 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.1357 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 1.5170 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.2518 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.3872 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 0.2835 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.3380 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -1.9090 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.9352 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 1.2617 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 2.2347 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.7506 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 2.6517 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 2.1215 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 1.2471 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 2.2413 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -1.5098 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -1.8574 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -0.8565 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -1.1827 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.4446 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 0.0761 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 2.4106 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.2967 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 1.5967 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 2.6436 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8179 0.5014 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 1.5174 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -0.8154 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 -2.8010 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -1.8436 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 -1.9776 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.0437 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.3880 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -2.2226 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -0.9267 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.1452 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.1767 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 1.1091 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -0.4816 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7950 -0.3064 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.4443 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0217 -2.3532 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -2.4933 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 14 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 17 8 1 0 27 19 1 0 17 11 1 0 29 13 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 4 37 1 1 5 38 1 0 6 39 1 1 7 40 1 0 7 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 10 46 1 0 10 47 1 0 12 48 1 0 12 49 1 0 12 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 18 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 1 24 66 1 0 25 67 1 1 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 30 76 1 1 31 77 1 0 31 78 1 0 31 79 1 0 32 80 1 0 32 81 1 0 32 82 1 0 M END PDB for NP0008551 (Igniaren C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.557 0.848 -1.649 0.00 0.00 C+0 HETATM 2 C UNK 0 6.102 0.025 -0.728 0.00 0.00 C+0 HETATM 3 C UNK 0 4.618 -0.322 -0.738 0.00 0.00 C+0 HETATM 4 C UNK 0 4.077 0.139 0.551 0.00 0.00 C+0 HETATM 5 O UNK 0 4.259 1.536 0.715 0.00 0.00 O+0 HETATM 6 C UNK 0 2.666 -0.146 0.924 0.00 0.00 C+0 HETATM 7 C UNK 0 2.486 0.446 2.324 0.00 0.00 C+0 HETATM 8 C UNK 0 1.663 0.271 -0.030 0.00 0.00 C+0 HETATM 9 C UNK 0 1.760 -0.403 -1.357 0.00 0.00 C+0 HETATM 10 C UNK 0 0.313 -0.929 -1.636 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.459 0.173 -0.988 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.264 1.425 -1.764 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.881 -0.150 -0.725 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.498 0.661 0.150 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.703 1.763 0.758 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.302 1.359 1.121 0.00 0.00 C+0 HETATM 17 C UNK 0 0.224 0.189 0.381 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.150 -1.071 1.081 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.928 0.470 0.503 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.964 -0.071 1.924 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.654 1.792 0.407 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.125 1.679 0.538 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.757 0.577 -0.250 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.641 0.781 -1.641 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.986 -0.706 0.049 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.655 -1.916 -0.535 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.599 -0.474 -0.455 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.801 -1.728 -0.663 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.536 -1.287 -1.395 0.00 0.00 C+0 HETATM 30 C UNK 0 7.024 -0.543 0.272 0.00 0.00 C+0 HETATM 31 C UNK 0 8.424 0.010 -0.009 0.00 0.00 C+0 HETATM 32 C UNK 0 7.062 -2.055 0.229 0.00 0.00 C+0 HETATM 33 H UNK 0 7.585 1.151 -1.723 0.00 0.00 H+0 HETATM 34 H UNK 0 5.857 1.255 -2.391 0.00 0.00 H+0 HETATM 35 H UNK 0 4.213 0.071 -1.656 0.00 0.00 H+0 HETATM 36 H UNK 0 4.552 -1.452 -0.788 0.00 0.00 H+0 HETATM 37 H UNK 0 4.775 -0.286 1.353 0.00 0.00 H+0 HETATM 38 H UNK 0 4.244 1.693 1.689 0.00 0.00 H+0 HETATM 39 H UNK 0 2.624 -1.264 1.113 0.00 0.00 H+0 HETATM 40 H UNK 0 1.711 -0.136 2.868 0.00 0.00 H+0 HETATM 41 H UNK 0 2.321 1.517 2.328 0.00 0.00 H+0 HETATM 42 H UNK 0 3.431 0.252 2.873 0.00 0.00 H+0 HETATM 43 H UNK 0 1.815 1.387 -0.254 0.00 0.00 H+0 HETATM 44 H UNK 0 2.009 0.284 -2.199 0.00 0.00 H+0 HETATM 45 H UNK 0 2.345 -1.338 -1.378 0.00 0.00 H+0 HETATM 46 H UNK 0 0.184 -1.909 -1.175 0.00 0.00 H+0 HETATM 47 H UNK 0 0.195 -0.935 -2.723 0.00 0.00 H+0 HETATM 48 H UNK 0 0.301 1.262 -2.729 0.00 0.00 H+0 HETATM 49 H UNK 0 0.254 2.235 -1.251 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.286 1.751 -2.123 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.712 2.652 0.060 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.265 2.122 1.649 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.272 1.247 2.225 0.00 0.00 H+0 HETATM 54 H UNK 0 0.356 2.241 0.880 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.059 -1.510 0.620 0.00 0.00 H+0 HETATM 56 H UNK 0 0.627 -1.857 1.040 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.458 -0.857 2.147 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.123 -1.183 1.916 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.729 0.445 2.537 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.995 0.076 2.451 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.276 2.411 1.270 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.320 2.297 -0.503 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.468 1.597 1.583 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.572 2.644 0.157 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.818 0.501 0.062 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.011 1.517 -1.847 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.992 -0.815 1.152 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.268 -2.801 -0.007 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.738 -1.844 -0.282 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.585 -1.978 -1.630 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.657 0.044 -1.440 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.354 -2.388 -1.335 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.492 -2.223 0.276 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.881 -0.927 -2.397 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.861 -2.145 -1.565 0.00 0.00 H+0 HETATM 76 H UNK 0 6.770 -0.177 1.297 0.00 0.00 H+0 HETATM 77 H UNK 0 8.445 1.109 0.114 0.00 0.00 H+0 HETATM 78 H UNK 0 9.095 -0.482 0.731 0.00 0.00 H+0 HETATM 79 H UNK 0 8.795 -0.306 -1.000 0.00 0.00 H+0 HETATM 80 H UNK 0 7.080 -2.444 1.269 0.00 0.00 H+0 HETATM 81 H UNK 0 8.022 -2.353 -0.241 0.00 0.00 H+0 HETATM 82 H UNK 0 6.256 -2.493 -0.389 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 30 CONECT 3 2 4 35 36 CONECT 4 3 5 6 37 CONECT 5 4 38 CONECT 6 4 7 8 39 CONECT 7 6 40 41 42 CONECT 8 6 9 17 43 CONECT 9 8 10 44 45 CONECT 10 9 11 46 47 CONECT 11 10 12 13 17 CONECT 12 11 48 49 50 CONECT 13 11 14 29 CONECT 14 13 15 19 CONECT 15 14 16 51 52 CONECT 16 15 17 53 54 CONECT 17 16 18 8 11 CONECT 18 17 55 56 57 CONECT 19 14 20 21 27 CONECT 20 19 58 59 60 CONECT 21 19 22 61 62 CONECT 22 21 23 63 64 CONECT 23 22 24 25 65 CONECT 24 23 66 CONECT 25 23 26 27 67 CONECT 26 25 68 69 70 CONECT 27 25 28 19 71 CONECT 28 27 29 72 73 CONECT 29 28 13 74 75 CONECT 30 2 31 32 76 CONECT 31 30 77 78 79 CONECT 32 30 80 81 82 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 6 CONECT 40 7 CONECT 41 7 CONECT 42 7 CONECT 43 8 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 12 CONECT 49 12 CONECT 50 12 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 18 CONECT 56 18 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 26 CONECT 69 26 CONECT 70 26 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 31 CONECT 78 31 CONECT 79 31 CONECT 80 32 CONECT 81 32 CONECT 82 32 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0008551 (Igniaren C)[H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0008551 (Igniaren C)InChI=1S/C30H50O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h18,20-23,26-27,31-32H,3,9-17H2,1-2,4-8H3/t20-,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1 3D Structure for NP0008551 (Igniaren C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 442.7280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 442.38108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5R,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)C1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h18,20-23,26-27,31-32H,3,9-17H2,1-2,4-8H3/t20-,21-,22?,23+,26+,27+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SJGDDDWMCGNKNE-DNAHYVPOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Bile acids, alcohols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Dihydroxy bile acids, alcohols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA001045 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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